Molecule SMILES: O=CCC12CC1NC2=O
Rotational constants A, B, C (GHz): 3.08509, 1.1668, 0.94953
Dipole moment mu (Debye): 4.1406
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1207.4375
Zero-point vibrational energy (Hartree): 0.123183
Internal energy at 0 K (Hartree): -437.88416
Internal energy at 298.15 K (Hartree): -437.875852
Enthalpy at 298.15 K (Hartree): -437.874908
Free energy at 298.15 K (Hartree): -437.918235
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1624.3685423821
Atomization energy at 298.15 K (kcal/mol): -1633.375806568
Atomization enthalpy at 298.15 K (kcal/mol): -1642.265726571
Atomization free energy at 298.15 K (kcal/mol): -1515.9883254471