Molecule SMILES: OC1CC1COCC#N
Rotational constants A, B, C (GHz): 5.26744, 0.61843, 0.58791
Dipole moment mu (Debye): 4.8099
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1829.1178
Zero-point vibrational energy (Hartree): 0.145756
Internal energy at 0 K (Hartree): -439.056937
Internal energy at 298.15 K (Hartree): -439.047245
Enthalpy at 298.15 K (Hartree): -439.046301
Free energy at 298.15 K (Hartree): -439.093051
Heat capacity at 298.15 K (cal/mol K): 33.799
Atomization energy at 0 K (kcal/mol): -1732.4450449611
Atomization energy at 298.15 K (kcal/mol): -1742.360942179
Atomization enthalpy at 298.15 K (kcal/mol): -1752.4368541921
Atomization free energy at 298.15 K (kcal/mol): -1611.973357105