Molecule SMILES: CN=C1CCOCO1
Rotational constants A, B, C (GHz): 4.52029, 1.53181, 1.2124
Dipole moment mu (Debye): 1.4367
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 997.2566
Zero-point vibrational energy (Hartree): 0.143251
Internal energy at 0 K (Hartree): -401.006678
Internal energy at 298.15 K (Hartree): -400.998987
Enthalpy at 298.15 K (Hartree): -400.998042
Free energy at 298.15 K (Hartree): -401.039067
Heat capacity at 298.15 K (cal/mol K): 27.853
Atomization energy at 0 K (kcal/mol): -1604.7551210781
Atomization energy at 298.15 K (kcal/mol): -1615.037483552
Atomization enthalpy at 298.15 K (kcal/mol): -1624.52039956
Atomization free energy at 298.15 K (kcal/mol): -1491.073080602