Molecule SMILES: C1NC11C=CCC2CC12
Rotational constants A, B, C (GHz): 2.865, 1.57499, 1.2176
Dipole moment mu (Debye): 1.7195
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1080.9768
Zero-point vibrational energy (Hartree): 0.173743
Internal energy at 0 K (Hartree): -365.988227
Internal energy at 298.15 K (Hartree): -365.980726
Enthalpy at 298.15 K (Hartree): -365.979781
Free energy at 298.15 K (Hartree): -366.020049
Heat capacity at 298.15 K (cal/mol K): 30.775
Atomization energy at 0 K (kcal/mol): -1962.337987183
Atomization energy at 298.15 K (kcal/mol): -1975.4071171261
Atomization enthalpy at 298.15 K (kcal/mol): -1986.66839364
Atomization free energy at 298.15 K (kcal/mol): -1826.314116271