Molecule SMILES: CN=C1OCC11OC1C
Rotational constants A, B, C (GHz): 2.52244, 1.35104, 0.99557
Dipole moment mu (Debye): 2.1639
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1236.8117
Zero-point vibrational energy (Hartree): 0.145622
Internal energy at 0 K (Hartree): -439.058639
Internal energy at 298.15 K (Hartree): -439.049428
Enthalpy at 298.15 K (Hartree): -439.048484
Free energy at 298.15 K (Hartree): -439.092982
Heat capacity at 298.15 K (cal/mol K): 32.781
Atomization energy at 0 K (kcal/mol): -1733.5130652791
Atomization energy at 298.15 K (kcal/mol): -1743.730794326
Atomization enthalpy at 298.15 K (kcal/mol): -1753.806706339
Atomization free energy at 298.15 K (kcal/mol): -1611.930058984