Molecule SMILES: CC1(O)COCC1C#N
Rotational constants A, B, C (GHz): 2.2256, 1.55331, 1.14868
Dipole moment mu (Debye): 3.4014
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1106.5916
Zero-point vibrational energy (Hartree): 0.147289
Internal energy at 0 K (Hartree): -439.101496
Internal energy at 298.15 K (Hartree): -439.092635
Enthalpy at 298.15 K (Hartree): -439.091691
Free energy at 298.15 K (Hartree): -439.13538
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1760.4062184921
Atomization energy at 298.15 K (kcal/mol): -1770.843575689
Atomization enthalpy at 298.15 K (kcal/mol): -1780.9194877021
Atomization free energy at 298.15 K (kcal/mol): -1638.535185566