Molecule SMILES: OC12CC=CC1C1NC21
Rotational constants A, B, C (GHz): 2.32406, 2.06878, 1.55631
Dipole moment mu (Debye): 2.4291
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 925.3422
Zero-point vibrational energy (Hartree): 0.148943
Internal energy at 0 K (Hartree): -401.902246
Internal energy at 298.15 K (Hartree): -401.895074
Enthalpy at 298.15 K (Hartree): -401.89413
Free energy at 298.15 K (Hartree): -401.933325
Heat capacity at 298.15 K (cal/mol K): 29.804
Atomization energy at 0 K (kcal/mol): -1772.0509030051
Atomization energy at 298.15 K (kcal/mol): -1783.5487504121
Atomization enthalpy at 298.15 K (kcal/mol): -1793.624662425
Atomization free energy at 298.15 K (kcal/mol): -1648.6757310061