Molecule SMILES: CC(C)(C)C1CN1C=O
Rotational constants A, B, C (GHz): 2.76131, 1.1097, 1.0211
Dipole moment mu (Debye): 3.8319
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1305.2868
Zero-point vibrational energy (Hartree): 0.191436
Internal energy at 0 K (Hartree): -404.350881
Internal energy at 298.15 K (Hartree): -404.340535
Enthalpy at 298.15 K (Hartree): -404.339591
Free energy at 298.15 K (Hartree): -404.386139
Heat capacity at 298.15 K (cal/mol K): 38.177
Atomization energy at 0 K (kcal/mol): -2052.8881633921
Atomization energy at 298.15 K (kcal/mol): -2065.9485082091
Atomization enthalpy at 298.15 K (kcal/mol): -2078.396404242
Atomization free energy at 298.15 K (kcal/mol): -1905.3934279601