Molecule SMILES: CCN=C1OCC1C
Rotational constants A, B, C (GHz): 3.98002, 1.2142, 1.02123
Dipole moment mu (Debye): 2.077
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1221.7737
Zero-point vibrational energy (Hartree): 0.164668
Internal energy at 0 K (Hartree): -365.067045
Internal energy at 298.15 K (Hartree): -365.058096
Enthalpy at 298.15 K (Hartree): -365.057152
Free energy at 298.15 K (Hartree): -365.101711
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1778.96918973
Atomization energy at 298.15 K (kcal/mol): -1790.239878879
Atomization enthalpy at 298.15 K (kcal/mol): -1800.909414406
Atomization free energy at 298.15 K (kcal/mol): -1653.601049147