Molecule SMILES: CC(C)C(C)NC=O
Rotational constants A, B, C (GHz): 2.85217, 1.37877, 1.09016
Dipole moment mu (Debye): 3.6404
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1177.6855
Zero-point vibrational energy (Hartree): 0.186946
Internal energy at 0 K (Hartree): -366.303456
Internal energy at 298.15 K (Hartree): -366.293425
Enthalpy at 298.15 K (Hartree): -366.292481
Free energy at 298.15 K (Hartree): -366.33902
Heat capacity at 298.15 K (cal/mol K): 35.827
Atomization energy at 0 K (kcal/mol): -1926.976600015
Atomization energy at 298.15 K (kcal/mol): -1939.3454299141
Atomization enthalpy at 298.15 K (kcal/mol): -1951.200957451
Atomization free energy at 298.15 K (kcal/mol): -1788.8010007421