Molecule SMILES: CC1CC(NC=O)C1=O
Rotational constants A, B, C (GHz): 3.73413, 0.91462, 0.79991
Dipole moment mu (Debye): 2.8033
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1437.1964
Zero-point vibrational energy (Hartree): 0.146304
Internal energy at 0 K (Hartree): -439.12288
Internal energy at 298.15 K (Hartree): -439.11349
Enthalpy at 298.15 K (Hartree): -439.112546
Free energy at 298.15 K (Hartree): -439.158338
Heat capacity at 298.15 K (cal/mol K): 33.097
Atomization energy at 0 K (kcal/mol): -1773.8248709481
Atomization energy at 298.15 K (kcal/mol): -1783.9302758841
Atomization enthalpy at 298.15 K (kcal/mol): -1794.0061878971
Atomization free energy at 298.15 K (kcal/mol): -1652.9415371881