Molecule SMILES: C1CC1C(=O)NC=O
Rotational constants A, B, C (GHz): 6.38869, 1.11605, 1.02612
Dipole moment mu (Debye): 5.6463
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1123.0286
Zero-point vibrational energy (Hartree): 0.11854
Internal energy at 0 K (Hartree): -399.837701
Internal energy at 298.15 K (Hartree): -399.829771
Enthalpy at 298.15 K (Hartree): -399.828826
Free energy at 298.15 K (Hartree): -399.870938
Heat capacity at 298.15 K (cal/mol K): 27.734
Atomization energy at 0 K (kcal/mol): -1499.063152699
Atomization energy at 298.15 K (kcal/mol): -1507.418435034
Atomization enthalpy at 298.15 K (kcal/mol): -1515.715359032
Atomization free energy at 298.15 K (kcal/mol): -1399.284201627