Molecule SMILES: O=C(CC#N)CC1CO1
Rotational constants A, B, C (GHz): 3.46235, 0.89612, 0.77041
Dipole moment mu (Debye): 6.6802
Isotropic polarizability alpha (Bohr^3): 70.42
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1434.4626
Zero-point vibrational energy (Hartree): 0.122192
Internal energy at 0 K (Hartree): -437.888115
Internal energy at 298.15 K (Hartree): -437.879029
Enthalpy at 298.15 K (Hartree): -437.878085
Free energy at 298.15 K (Hartree): -437.923547
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1626.8503404771
Atomization energy at 298.15 K (kcal/mol): -1635.3694026611
Atomization enthalpy at 298.15 K (kcal/mol): -1644.259322664
Atomization free energy at 298.15 K (kcal/mol): -1519.321653255