Molecule SMILES: CC(C)C1C(C=O)N1C
Rotational constants A, B, C (GHz): 2.09665, 1.3856, 1.10363
Dipole moment mu (Debye): 1.4243
Isotropic polarizability alpha (Bohr^3): 84.42
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1250.3039
Zero-point vibrational energy (Hartree): 0.191489
Internal energy at 0 K (Hartree): -404.331733
Internal energy at 298.15 K (Hartree): -404.321325
Enthalpy at 298.15 K (Hartree): -404.320381
Free energy at 298.15 K (Hartree): -404.366783
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -2040.8726210601
Atomization energy at 298.15 K (kcal/mol): -2053.8940603191
Atomization enthalpy at 298.15 K (kcal/mol): -2066.341956352
Atomization free energy at 298.15 K (kcal/mol): -1893.2473637561