Molecule SMILES: O=C1NC2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.35441, 1.78994, 1.40107
Dipole moment mu (Debye): 3.9963
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 910.9831
Zero-point vibrational energy (Hartree): 0.126904
Internal energy at 0 K (Hartree): -400.723015
Internal energy at 298.15 K (Hartree): -400.7165
Enthalpy at 298.15 K (Hartree): -400.715556
Free energy at 298.15 K (Hartree): -400.753648
Heat capacity at 298.15 K (cal/mol K): 26.661
Atomization energy at 0 K (kcal/mol): -1659.92445734
Atomization energy at 298.15 K (kcal/mol): -1670.057472672
Atomization enthalpy at 298.15 K (kcal/mol): -1678.947392675
Atomization free energy at 298.15 K (kcal/mol): -1549.640378099