Molecule SMILES: CC1CC2(CO)C1N2C
Rotational constants A, B, C (GHz): 2.30783, 1.32999, 1.05448
Dipole moment mu (Debye): 2.7863
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1268.1424
Zero-point vibrational energy (Hartree): 0.193498
Internal energy at 0 K (Hartree): -404.303993
Internal energy at 298.15 K (Hartree): -404.294517
Enthalpy at 298.15 K (Hartree): -404.293572
Free energy at 298.15 K (Hartree): -404.337905
Heat capacity at 298.15 K (cal/mol K): 36.177
Atomization energy at 0 K (kcal/mol): -2023.4655214001
Atomization energy at 298.15 K (kcal/mol): -2037.0717990471
Atomization enthalpy at 298.15 K (kcal/mol): -2049.519067571
Atomization free energy at 298.15 K (kcal/mol): -1875.126158854