Molecule SMILES: C1CC2(C1)CN(C2)C=O
Rotational constants A, B, C (GHz): 4.80296, 0.88053, 0.8526
Dipole moment mu (Debye): 4.4294
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1412.7848
Zero-point vibrational energy (Hartree): 0.171357
Internal energy at 0 K (Hartree): -403.147824
Internal energy at 298.15 K (Hartree): -403.139048
Enthalpy at 298.15 K (Hartree): -403.138104
Free energy at 298.15 K (Hartree): -403.183466
Heat capacity at 298.15 K (cal/mol K): 31.83
Atomization energy at 0 K (kcal/mol): -1925.810688293
Atomization energy at 298.15 K (kcal/mol): -1938.079116752
Atomization enthalpy at 298.15 K (kcal/mol): -1949.341020775
Atomization free energy at 298.15 K (kcal/mol): -1791.927878089