Molecule SMILES: O=CC1C2CC1C1NC21
Rotational constants A, B, C (GHz): 3.9277, 1.31453, 1.26121
Dipole moment mu (Debye): 3.4222
Isotropic polarizability alpha (Bohr^3): 75.75
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1035.4044
Zero-point vibrational energy (Hartree): 0.149588
Internal energy at 0 K (Hartree): -401.897371
Internal energy at 298.15 K (Hartree): -401.890425
Enthalpy at 298.15 K (Hartree): -401.889481
Free energy at 298.15 K (Hartree): -401.92882
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1768.9917966301
Atomization energy at 298.15 K (kcal/mol): -1780.6314610711
Atomization enthalpy at 298.15 K (kcal/mol): -1790.707373084
Atomization free energy at 298.15 K (kcal/mol): -1645.8488029611