Molecule SMILES: CCN1CC1C=O
Rotational constants A, B, C (GHz): 6.22879, 1.46098, 1.28634
Dipole moment mu (Debye): 2.9232
Isotropic polarizability alpha (Bohr^3): 63.9
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 938.1184
Zero-point vibrational energy (Hartree): 0.135243
Internal energy at 0 K (Hartree): -325.753993
Internal energy at 298.15 K (Hartree): -325.746359
Enthalpy at 298.15 K (Hartree): -325.745414
Free energy at 298.15 K (Hartree): -325.786033
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1486.716913124
Atomization energy at 298.15 K (kcal/mol): -1496.146490867
Atomization enthalpy at 298.15 K (kcal/mol): -1505.037038379
Atomization free energy at 298.15 K (kcal/mol): -1382.199014084