Molecule SMILES: CC1N2CC1(CO)C2C
Rotational constants A, B, C (GHz): 1.99681, 1.48656, 1.13413
Dipole moment mu (Debye): 2.8683
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1226.886
Zero-point vibrational energy (Hartree): 0.193314
Internal energy at 0 K (Hartree): -404.265832
Internal energy at 298.15 K (Hartree): -404.256087
Enthalpy at 298.15 K (Hartree): -404.255143
Free energy at 298.15 K (Hartree): -404.300335
Heat capacity at 298.15 K (cal/mol K): 36.529
Atomization energy at 0 K (kcal/mol): -1999.519150451
Atomization energy at 298.15 K (kcal/mol): -2012.956628177
Atomization enthalpy at 298.15 K (kcal/mol): -2025.40452421
Atomization free energy at 298.15 K (kcal/mol): -1851.5506457241