Molecule SMILES: CN1C2C1C1C2CC1=O
Rotational constants A, B, C (GHz): 3.06455, 1.42962, 1.26592
Dipole moment mu (Debye): 3.7827
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1061.1324
Zero-point vibrational energy (Hartree): 0.146975
Internal energy at 0 K (Hartree): -401.889993
Internal energy at 298.15 K (Hartree): -401.882334
Enthalpy at 298.15 K (Hartree): -401.88139
Free energy at 298.15 K (Hartree): -401.922035
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1764.362035228
Atomization energy at 298.15 K (kcal/mol): -1775.5542857521
Atomization enthalpy at 298.15 K (kcal/mol): -1785.630197765
Atomization free energy at 298.15 K (kcal/mol): -1641.591154396