Molecule SMILES: CC(C)(NC=O)C1CN1
Rotational constants A, B, C (GHz): 3.23168, 1.04166, 0.97548
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1302.409
Zero-point vibrational energy (Hartree): 0.18166
Internal energy at 0 K (Hartree): -420.406308
Internal energy at 298.15 K (Hartree): -420.396376
Enthalpy at 298.15 K (Hartree): -420.395432
Free energy at 298.15 K (Hartree): -420.441069
Heat capacity at 298.15 K (cal/mol K): 36.959
Atomization energy at 0 K (kcal/mol): -1939.0649333911
Atomization energy at 298.15 K (kcal/mol): -1951.495886681
Atomization enthalpy at 298.15 K (kcal/mol): -1963.3507867091
Atomization free energy at 298.15 K (kcal/mol): -1797.635699953