Molecule SMILES: CC1(CC(=O)C=C1N)C
Rotational constants A, B, C (GHz): 2.46095, 1.38773, 1.10517
Dipole moment mu (Debye): 5.9189
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1180.7419
Zero-point vibrational energy (Hartree): 0.170466
Internal energy at 0 K (Hartree): -403.207097
Internal energy at 298.15 K (Hartree): -403.197709
Enthalpy at 298.15 K (Hartree): -403.196764
Free energy at 298.15 K (Hartree): -403.240948
Heat capacity at 298.15 K (cal/mol K): 36.238
Atomization energy at 0 K (kcal/mol): -1963.00502925
Atomization energy at 298.15 K (kcal/mol): -1974.889422201
Atomization enthalpy at 298.15 K (kcal/mol): -1986.150698715
Atomization free energy at 298.15 K (kcal/mol): -1827.9983504271