Molecule SMILES: COC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 3.02982, 1.60589, 1.12858
Dipole moment mu (Debye): 3.1452
Isotropic polarizability alpha (Bohr^3): 62.25
HOMO energy (Hartree): -0.2909
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1040.4353
Zero-point vibrational energy (Hartree): 0.116928
Internal energy at 0 K (Hartree): -399.8473
Internal energy at 298.15 K (Hartree): -399.83829
Enthalpy at 298.15 K (Hartree): -399.837345
Free energy at 298.15 K (Hartree): -399.88215
Heat capacity at 298.15 K (cal/mol K): 30.042
Atomization energy at 0 K (kcal/mol): -1505.0866115901
Atomization energy at 298.15 K (kcal/mol): -1512.764184205
Atomization enthalpy at 298.15 K (kcal/mol): -1521.061108203
Atomization free energy at 298.15 K (kcal/mol): -1406.3198325351