Molecule SMILES: CN=COC1COC1=O
Rotational constants A, B, C (GHz): 4.00944, 0.84301, 0.72497
Dipole moment mu (Debye): 3.1745
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1525.6432
Zero-point vibrational energy (Hartree): 0.122457
Internal energy at 0 K (Hartree): -475.027534
Internal energy at 298.15 K (Hartree): -475.018523
Enthalpy at 298.15 K (Hartree): -475.017579
Free energy at 298.15 K (Hartree): -475.063087
Heat capacity at 298.15 K (cal/mol K): 30.638
Atomization energy at 0 K (kcal/mol): -1577.6611649851
Atomization energy at 298.15 K (kcal/mol): -1586.2266628351
Atomization enthalpy at 298.15 K (kcal/mol): -1595.116582838
Atomization free energy at 298.15 K (kcal/mol): -1469.95238268