Molecule SMILES: CC1COC1(CO)C#N
Rotational constants A, B, C (GHz): 2.01067, 1.41854, 1.22247
Dipole moment mu (Debye): 5.3511
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1148.2422
Zero-point vibrational energy (Hartree): 0.146458
Internal energy at 0 K (Hartree): -439.072447
Internal energy at 298.15 K (Hartree): -439.063093
Enthalpy at 298.15 K (Hartree): -439.062149
Free energy at 298.15 K (Hartree): -439.106837
Heat capacity at 298.15 K (cal/mol K): 33.723
Atomization energy at 0 K (kcal/mol): -1742.1777095511
Atomization energy at 298.15 K (kcal/mol): -1752.305704811
Atomization enthalpy at 298.15 K (kcal/mol): -1762.381616824
Atomization free energy at 298.15 K (kcal/mol): -1620.624196179