Molecule SMILES: CC1=C(C(=O)N(C1)C)C
Rotational constants A, B, C (GHz): 2.37999, 1.51416, 0.94717
Dipole moment mu (Debye): 3.9738
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1269.4265
Zero-point vibrational energy (Hartree): 0.169805
Internal energy at 0 K (Hartree): -403.219107
Internal energy at 298.15 K (Hartree): -403.209066
Enthalpy at 298.15 K (Hartree): -403.208122
Free energy at 298.15 K (Hartree): -403.254292
Heat capacity at 298.15 K (cal/mol K): 35.327
Atomization energy at 0 K (kcal/mol): -1970.54141234
Atomization energy at 298.15 K (kcal/mol): -1982.0160419141
Atomization enthalpy at 298.15 K (kcal/mol): -1993.277945937
Atomization free energy at 298.15 K (kcal/mol): -1836.3718305231