Molecule SMILES: CC1(CC(=O)C=CN1)C
Rotational constants A, B, C (GHz): 2.61085, 1.41425, 1.15344
Dipole moment mu (Debye): 5.2715
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1146.4505
Zero-point vibrational energy (Hartree): 0.171287
Internal energy at 0 K (Hartree): -403.198783
Internal energy at 298.15 K (Hartree): -403.189989
Enthalpy at 298.15 K (Hartree): -403.189045
Free energy at 298.15 K (Hartree): -403.231592
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -1957.7879194241
Atomization energy at 298.15 K (kcal/mol): -1970.0450527211
Atomization enthalpy at 298.15 K (kcal/mol): -1981.306956744
Atomization free energy at 298.15 K (kcal/mol): -1822.127376223