Molecule SMILES: OC(C#N)C1COC1=O
Rotational constants A, B, C (GHz): 2.57276, 1.33581, 0.92116
Dipole moment mu (Debye): 5.0567
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2913
LUMO energy (Hartree): -0.0131
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1172.8202
Zero-point vibrational energy (Hartree): 0.100176
Internal energy at 0 K (Hartree): -473.841908
Internal energy at 298.15 K (Hartree): -473.833445
Enthalpy at 298.15 K (Hartree): -473.832501
Free energy at 298.15 K (Hartree): -473.875928
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1461.521799265
Atomization energy at 298.15 K (kcal/mol): -1468.654066559
Atomization enthalpy at 298.15 K (kcal/mol): -1476.357994552
Atomization free energy at 298.15 K (kcal/mol): -1366.222007435