Molecule SMILES: OC1CC2C1CC1CN21
Rotational constants A, B, C (GHz): 3.28802, 1.4114, 1.22068
Dipole moment mu (Debye): 1.5751
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1073.8528
Zero-point vibrational energy (Hartree): 0.173058
Internal energy at 0 K (Hartree): -403.111343
Internal energy at 298.15 K (Hartree): -403.103846
Enthalpy at 298.15 K (Hartree): -403.102901
Free energy at 298.15 K (Hartree): -403.142966
Heat capacity at 298.15 K (cal/mol K): 30.771
Atomization energy at 0 K (kcal/mol): -1902.918532464
Atomization energy at 298.15 K (kcal/mol): -1915.989544934
Atomization enthalpy at 298.15 K (kcal/mol): -1927.250821448
Atomization free energy at 298.15 K (kcal/mol): -1766.5137635891