Molecule SMILES: COC(=O)C1COC=N1
Rotational constants A, B, C (GHz): 4.32578, 1.02834, 0.93431
Dipole moment mu (Debye): 1.408
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1254.6875
Zero-point vibrational energy (Hartree): 0.124681
Internal energy at 0 K (Hartree): -475.061395
Internal energy at 298.15 K (Hartree): -475.052841
Enthalpy at 298.15 K (Hartree): -475.051897
Free energy at 298.15 K (Hartree): -475.09612
Heat capacity at 298.15 K (cal/mol K): 29.213
Atomization energy at 0 K (kcal/mol): -1598.9092472341
Atomization energy at 298.15 K (kcal/mol): -1607.761516697
Atomization enthalpy at 298.15 K (kcal/mol): -1616.6514367
Atomization free energy at 298.15 K (kcal/mol): -1490.680887477