Molecule SMILES: CC(C)C12NC1CC2=O
Rotational constants A, B, C (GHz): 2.50299, 1.45219, 1.08109
Dipole moment mu (Debye): 3.5628
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1185.2759
Zero-point vibrational energy (Hartree): 0.169565
Internal energy at 0 K (Hartree): -403.129087
Internal energy at 298.15 K (Hartree): -403.119885
Enthalpy at 298.15 K (Hartree): -403.118941
Free energy at 298.15 K (Hartree): -403.163183
Heat capacity at 298.15 K (cal/mol K): 34.604
Atomization energy at 0 K (kcal/mol): -1914.0530521601
Atomization energy at 298.15 K (kcal/mol): -1926.0541617851
Atomization enthalpy at 298.15 K (kcal/mol): -1937.316065808
Atomization free energy at 298.15 K (kcal/mol): -1779.200113042