Molecule SMILES: CC1(C)NC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.83244, 1.73967, 1.11025
Dipole moment mu (Debye): 3.3712
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1144.8796
Zero-point vibrational energy (Hartree): 0.14474
Internal energy at 0 K (Hartree): -439.123859
Internal energy at 298.15 K (Hartree): -439.11436
Enthalpy at 298.15 K (Hartree): -439.113415
Free energy at 298.15 K (Hartree): -439.158563
Heat capacity at 298.15 K (cal/mol K): 34.468
Atomization energy at 0 K (kcal/mol): -1774.439202259
Atomization energy at 298.15 K (kcal/mol): -1784.476208714
Atomization enthalpy at 298.15 K (kcal/mol): -1794.551493218
Atomization free energy at 298.15 K (kcal/mol): -1653.082726713