Molecule SMILES: O=CC1CCCN=CO1
Rotational constants A, B, C (GHz): 3.23094, 1.19395, 0.90827
Dipole moment mu (Debye): 0.7582
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1244.8637
Zero-point vibrational energy (Hartree): 0.147722
Internal energy at 0 K (Hartree): -439.098154
Internal energy at 298.15 K (Hartree): -439.089718
Enthalpy at 298.15 K (Hartree): -439.088774
Free energy at 298.15 K (Hartree): -439.131995
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1758.3090834141
Atomization energy at 298.15 K (kcal/mol): -1769.0131319361
Atomization enthalpy at 298.15 K (kcal/mol): -1779.089043949
Atomization free energy at 298.15 K (kcal/mol): -1636.4110676011