Molecule SMILES: CC1CC(=O)C11CN1C
Rotational constants A, B, C (GHz): 2.01735, 1.62343, 1.10445
Dipole moment mu (Debye): 3.9359
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1185.0126
Zero-point vibrational energy (Hartree): 0.16877
Internal energy at 0 K (Hartree): -403.127784
Internal energy at 298.15 K (Hartree): -403.118444
Enthalpy at 298.15 K (Hartree): -403.1175
Free energy at 298.15 K (Hartree): -403.161981
Heat capacity at 298.15 K (cal/mol K): 34.736
Atomization energy at 0 K (kcal/mol): -1913.2354079331
Atomization energy at 298.15 K (kcal/mol): -1925.1499213161
Atomization enthalpy at 298.15 K (kcal/mol): -1936.411825339
Atomization free energy at 298.15 K (kcal/mol): -1778.4458472241