Molecule SMILES: CC(O)(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 2.23992, 1.42926, 1.31212
Dipole moment mu (Debye): 3.9119
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1088.8102
Zero-point vibrational energy (Hartree): 0.144381
Internal energy at 0 K (Hartree): -439.076557
Internal energy at 298.15 K (Hartree): -439.066803
Enthalpy at 298.15 K (Hartree): -439.065859
Free energy at 298.15 K (Hartree): -439.110626
Heat capacity at 298.15 K (cal/mol K): 36.654
Atomization energy at 0 K (kcal/mol): -1744.756771541
Atomization energy at 298.15 K (kcal/mol): -1754.6337632011
Atomization enthalpy at 298.15 K (kcal/mol): -1764.709675214
Atomization free energy at 298.15 K (kcal/mol): -1623.0018277801