Molecule SMILES: CC(C)C1C2N1CC2=O
Rotational constants A, B, C (GHz): 2.78776, 1.19405, 1.05714
Dipole moment mu (Debye): 2.4994
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1240.7335
Zero-point vibrational energy (Hartree): 0.169645
Internal energy at 0 K (Hartree): -403.124351
Internal energy at 298.15 K (Hartree): -403.115346
Enthalpy at 298.15 K (Hartree): -403.114402
Free energy at 298.15 K (Hartree): -403.158253
Heat capacity at 298.15 K (cal/mol K): 34.021
Atomization energy at 0 K (kcal/mol): -1911.081169536
Atomization energy at 298.15 K (kcal/mol): -1923.205898434
Atomization enthalpy at 298.15 K (kcal/mol): -1934.467802457
Atomization free energy at 298.15 K (kcal/mol): -1776.1064936721