Molecule SMILES: CC1(C)C2CN1C2C=O
Rotational constants A, B, C (GHz): 2.80521, 1.4889, 1.16534
Dipole moment mu (Debye): 3.7363
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1113.5506
Zero-point vibrational energy (Hartree): 0.168994
Internal energy at 0 K (Hartree): -403.061948
Internal energy at 298.15 K (Hartree): -403.053073
Enthalpy at 298.15 K (Hartree): -403.052129
Free energy at 298.15 K (Hartree): -403.095334
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1871.922725409
Atomization energy at 298.15 K (kcal/mol): -1884.129030477
Atomization enthalpy at 298.15 K (kcal/mol): -1895.3909345
Atomization free energy at 298.15 K (kcal/mol): -1736.624254901