Molecule SMILES: O=C(CC1CN1)C1CC1
Rotational constants A, B, C (GHz): 3.19078, 0.96283, 0.81138
Dipole moment mu (Debye): 1.8066
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1455.1105
Zero-point vibrational energy (Hartree): 0.170899
Internal energy at 0 K (Hartree): -403.125071
Internal energy at 298.15 K (Hartree): -403.11595
Enthalpy at 298.15 K (Hartree): -403.115006
Free energy at 298.15 K (Hartree): -403.16036
Heat capacity at 298.15 K (cal/mol K): 33.3
Atomization energy at 0 K (kcal/mol): -1911.532976016
Atomization energy at 298.15 K (kcal/mol): -1923.58491387
Atomization enthalpy at 298.15 K (kcal/mol): -1934.846817893
Atomization free energy at 298.15 K (kcal/mol): -1777.428655135