Molecule SMILES: C1C2OCC=C3CN1C23
Rotational constants A, B, C (GHz): 3.04338, 1.9874, 1.45778
Dipole moment mu (Debye): 1.1082
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 909.6422
Zero-point vibrational energy (Hartree): 0.150451
Internal energy at 0 K (Hartree): -401.879135
Internal energy at 298.15 K (Hartree): -401.872547
Enthalpy at 298.15 K (Hartree): -401.871603
Free energy at 298.15 K (Hartree): -401.909841
Heat capacity at 298.15 K (cal/mol K): 27.299
Atomization energy at 0 K (kcal/mol): -1757.5485425061
Atomization energy at 298.15 K (kcal/mol): -1769.412855169
Atomization enthalpy at 298.15 K (kcal/mol): -1779.488767182
Atomization free energy at 298.15 K (kcal/mol): -1633.93930965