Molecule SMILES: CC1C(=O)NC1(C)C
Rotational constants A, B, C (GHz): 2.83333, 1.78626, 1.43706
Dipole moment mu (Debye): 3.8452
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 971.5767
Zero-point vibrational energy (Hartree): 0.163752
Internal energy at 0 K (Hartree): -365.102549
Internal energy at 298.15 K (Hartree): -365.093554
Enthalpy at 298.15 K (Hartree): -365.09261
Free energy at 298.15 K (Hartree): -365.135831
Heat capacity at 298.15 K (cal/mol K): 33.437
Atomization energy at 0 K (kcal/mol): -1801.2482692661
Atomization energy at 298.15 K (kcal/mol): -1812.490093001
Atomization enthalpy at 298.15 K (kcal/mol): -1823.159628528
Atomization free energy at 298.15 K (kcal/mol): -1675.011656227