Molecule SMILES: CC1CC1(CO)C1CN1
Rotational constants A, B, C (GHz): 2.17206, 1.37723, 0.98828
Dipole moment mu (Debye): 2.253
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3271
Electronic spatial extent r2 (Bohr^2): 1289.0973
Zero-point vibrational energy (Hartree): 0.1942
Internal energy at 0 K (Hartree): -404.301756
Internal energy at 298.15 K (Hartree): -404.292061
Enthalpy at 298.15 K (Hartree): -404.291116
Free energy at 298.15 K (Hartree): -404.336158
Heat capacity at 298.15 K (cal/mol K): 36.659
Atomization energy at 0 K (kcal/mol): -2022.0617837671
Atomization energy at 298.15 K (kcal/mol): -2035.5306369431
Atomization enthalpy at 298.15 K (kcal/mol): -2047.977905467
Atomization free energy at 298.15 K (kcal/mol): -1874.0299006311