Molecule SMILES: CC1(CC(=O)C1)NC=O
Rotational constants A, B, C (GHz): 3.32006, 1.04311, 0.98807
Dipole moment mu (Debye): 3.9263
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1245.9112
Zero-point vibrational energy (Hartree): 0.145182
Internal energy at 0 K (Hartree): -439.121823
Internal energy at 298.15 K (Hartree): -439.11263
Enthalpy at 298.15 K (Hartree): -439.111686
Free energy at 298.15 K (Hartree): -439.156288
Heat capacity at 298.15 K (cal/mol K): 33.865
Atomization energy at 0 K (kcal/mol): -1773.1615939351
Atomization energy at 298.15 K (kcal/mol): -1783.3906181441
Atomization enthalpy at 298.15 K (kcal/mol): -1793.4665301571
Atomization free energy at 298.15 K (kcal/mol): -1651.6551437381