Molecule SMILES: CC1C(CC1=NO)C=O
Rotational constants A, B, C (GHz): 3.1333, 0.94622, 0.76356
Dipole moment mu (Debye): 2.1479
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1445.7208
Zero-point vibrational energy (Hartree): 0.144641
Internal energy at 0 K (Hartree): -439.044651
Internal energy at 298.15 K (Hartree): -439.035074
Enthalpy at 298.15 K (Hartree): -439.03413
Free energy at 298.15 K (Hartree): -439.079946
Heat capacity at 298.15 K (cal/mol K): 34.145
Atomization energy at 0 K (kcal/mol): -1724.735469387
Atomization energy at 298.15 K (kcal/mol): -1734.7235301401
Atomization enthalpy at 298.15 K (kcal/mol): -1744.7994421531
Atomization free energy at 298.15 K (kcal/mol): -1603.7498516601