Molecule SMILES: CC1C2C3C1OC23C#N
Rotational constants A, B, C (GHz): 4.75779, 1.17369, 1.07555
Dipole moment mu (Debye): 5.0629
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1120.8639
Zero-point vibrational energy (Hartree): 0.124188
Internal energy at 0 K (Hartree): -400.691749
Internal energy at 298.15 K (Hartree): -400.684321
Enthalpy at 298.15 K (Hartree): -400.683377
Free energy at 298.15 K (Hartree): -400.723525
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1640.3047609461
Atomization energy at 298.15 K (kcal/mol): -1649.8648605611
Atomization enthalpy at 298.15 K (kcal/mol): -1658.754780564
Atomization free energy at 298.15 K (kcal/mol): -1530.7379244921