Molecule SMILES: CC(O)C1NC1C#N
Rotational constants A, B, C (GHz): 3.2206, 1.46588, 1.20061
Dipole moment mu (Debye): 4.2782
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1027.2831
Zero-point vibrational energy (Hartree): 0.129628
Internal energy at 0 K (Hartree): -379.903143
Internal energy at 298.15 K (Hartree): -379.894605
Enthalpy at 298.15 K (Hartree): -379.893661
Free energy at 298.15 K (Hartree): -379.936515
Heat capacity at 298.15 K (cal/mol K): 30.5
Atomization energy at 0 K (kcal/mol): -1527.857658182
Atomization energy at 298.15 K (kcal/mol): -1536.719967789
Atomization enthalpy at 298.15 K (kcal/mol): -1545.610515301
Atomization free energy at 298.15 K (kcal/mol): -1421.425856692