Molecule SMILES: CC1C2NC2C1C=O
Rotational constants A, B, C (GHz): 3.21791, 1.82217, 1.42101
Dipole moment mu (Debye): 4.0093
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 910.9174
Zero-point vibrational energy (Hartree): 0.14185
Internal energy at 0 K (Hartree): -363.823259
Internal energy at 298.15 K (Hartree): -363.815561
Enthalpy at 298.15 K (Hartree): -363.814617
Free energy at 298.15 K (Hartree): -363.855738
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1626.33390057
Atomization energy at 298.15 K (kcal/mol): -1636.61249799
Atomization enthalpy at 298.15 K (kcal/mol): -1646.096041507
Atomization free energy at 298.15 K (kcal/mol): -1512.964359576