Molecule SMILES: OC1C2COCC12C#N
Rotational constants A, B, C (GHz): 2.79675, 1.42859, 1.23597
Dipole moment mu (Debye): 3.5836
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1034.8131
Zero-point vibrational energy (Hartree): 0.125906
Internal energy at 0 K (Hartree): -437.88335
Internal energy at 298.15 K (Hartree): -437.875784
Enthalpy at 298.15 K (Hartree): -437.87484
Free energy at 298.15 K (Hartree): -437.915325
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1623.8602600921
Atomization energy at 298.15 K (kcal/mol): -1633.3331359561
Atomization enthalpy at 298.15 K (kcal/mol): -1642.223055959
Atomization free energy at 298.15 K (kcal/mol): -1514.162274257