Molecule SMILES: N=COC1OCC=C1
Rotational constants A, B, C (GHz): 5.83211, 1.2508, 1.13329
Dipole moment mu (Debye): 3.3004
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1041.0192
Zero-point vibrational energy (Hartree): 0.119064
Internal energy at 0 K (Hartree): -399.797946
Internal energy at 298.15 K (Hartree): -399.790574
Enthalpy at 298.15 K (Hartree): -399.789629
Free energy at 298.15 K (Hartree): -399.830556
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1474.116532404
Atomization energy at 298.15 K (kcal/mol): -1482.821964761
Atomization enthalpy at 298.15 K (kcal/mol): -1491.118888759
Atomization free energy at 298.15 K (kcal/mol): -1373.944133189