Molecule SMILES: COC(=O)C1CN=CO1
Rotational constants A, B, C (GHz): 4.20366, 1.05623, 0.95933
Dipole moment mu (Debye): 2.6914
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1232.9152
Zero-point vibrational energy (Hartree): 0.124341
Internal energy at 0 K (Hartree): -475.060486
Internal energy at 298.15 K (Hartree): -475.051841
Enthalpy at 298.15 K (Hartree): -475.050896
Free energy at 298.15 K (Hartree): -475.095607
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1598.3388415531
Atomization energy at 298.15 K (kcal/mol): -1607.134007697
Atomization enthalpy at 298.15 K (kcal/mol): -1616.023300191
Atomization free energy at 298.15 K (kcal/mol): -1490.35897536