Molecule SMILES: CCN1CC1(CO)C=O
Rotational constants A, B, C (GHz): 2.6409, 1.08446, 0.92972
Dipole moment mu (Debye): 2.857
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1353.3922
Zero-point vibrational energy (Hartree): 0.168632
Internal energy at 0 K (Hartree): -440.262434
Internal energy at 298.15 K (Hartree): -440.252505
Enthalpy at 298.15 K (Hartree): -440.251561
Free energy at 298.15 K (Hartree): -440.297648
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -1861.05364202
Atomization energy at 298.15 K (kcal/mol): -1872.597925093
Atomization enthalpy at 298.15 K (kcal/mol): -1883.859829116
Atomization free energy at 298.15 K (kcal/mol): -1726.646234292