Molecule SMILES: CC12COC1C2C(N)=O
Rotational constants A, B, C (GHz): 2.60065, 1.44505, 1.11137
Dipole moment mu (Debye): 3.1327
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1127.7055
Zero-point vibrational energy (Hartree): 0.147479
Internal energy at 0 K (Hartree): -439.078605
Internal energy at 298.15 K (Hartree): -439.070015
Enthalpy at 298.15 K (Hartree): -439.069071
Free energy at 298.15 K (Hartree): -439.111967
Heat capacity at 298.15 K (cal/mol K): 32.553
Atomization energy at 0 K (kcal/mol): -1746.0419099731
Atomization energy at 298.15 K (kcal/mol): -1756.6493221091
Atomization enthalpy at 298.15 K (kcal/mol): -1766.725234122
Atomization free energy at 298.15 K (kcal/mol): -1623.843317349