Molecule SMILES: CN=C1OCC1C1CO1
Rotational constants A, B, C (GHz): 3.15483, 1.05016, 0.8274
Dipole moment mu (Debye): 0.3198
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1382.928
Zero-point vibrational energy (Hartree): 0.146624
Internal energy at 0 K (Hartree): -439.050105
Internal energy at 298.15 K (Hartree): -439.041061
Enthalpy at 298.15 K (Hartree): -439.040117
Free energy at 298.15 K (Hartree): -439.085207
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1728.157903473
Atomization energy at 298.15 K (kcal/mol): -1738.480426523
Atomization enthalpy at 298.15 K (kcal/mol): -1748.556338536
Atomization free energy at 298.15 K (kcal/mol): -1607.051176509