Molecule SMILES: C1C2C1C1(CC1)C1CN21
Rotational constants A, B, C (GHz): 2.78157, 1.74443, 1.37303
Dipole moment mu (Debye): 1.4396
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1009.3516
Zero-point vibrational energy (Hartree): 0.173002
Internal energy at 0 K (Hartree): -365.954761
Internal energy at 298.15 K (Hartree): -365.947577
Enthalpy at 298.15 K (Hartree): -365.946632
Free energy at 298.15 K (Hartree): -365.986011
Heat capacity at 298.15 K (cal/mol K): 30.264
Atomization energy at 0 K (kcal/mol): -1941.3377709891
Atomization energy at 298.15 K (kcal/mol): -1954.6058212851
Atomization enthalpy at 298.15 K (kcal/mol): -1965.867097799
Atomization free energy at 298.15 K (kcal/mol): -1804.9549649291