Molecule SMILES: CN1C2C3C(O)C2C13C
Rotational constants A, B, C (GHz): 3.17701, 1.46193, 1.21201
Dipole moment mu (Debye): 2.1221
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2836
Electronic spatial extent r2 (Bohr^2): 1090.0599
Zero-point vibrational energy (Hartree): 0.169549
Internal energy at 0 K (Hartree): -403.051561
Internal energy at 298.15 K (Hartree): -403.043008
Enthalpy at 298.15 K (Hartree): -403.042064
Free energy at 298.15 K (Hartree): -403.083972
Heat capacity at 298.15 K (cal/mol K): 33.719
Atomization energy at 0 K (kcal/mol): -1865.404789426
Atomization energy at 298.15 K (kcal/mol): -1877.813152392
Atomization enthalpy at 298.15 K (kcal/mol): -1889.075056415
Atomization free energy at 298.15 K (kcal/mol): -1729.494497643