Molecule SMILES: CC1(CC1NC=O)C=O
Rotational constants A, B, C (GHz): 2.59297, 1.11931, 0.97823
Dipole moment mu (Debye): 5.6419
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1265.3188
Zero-point vibrational energy (Hartree): 0.145332
Internal energy at 0 K (Hartree): -439.110407
Internal energy at 298.15 K (Hartree): -439.100719
Enthalpy at 298.15 K (Hartree): -439.099775
Free energy at 298.15 K (Hartree): -439.145919
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1765.9979511911
Atomization energy at 298.15 K (kcal/mol): -1775.9163584451
Atomization enthalpy at 298.15 K (kcal/mol): -1785.9922704581
Atomization free energy at 298.15 K (kcal/mol): -1645.148502917