Molecule SMILES: CC1C2OC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.23893, 1.61673, 1.20649
Dipole moment mu (Debye): 4.8914
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1040.5501
Zero-point vibrational energy (Hartree): 0.100188
Internal energy at 0 K (Hartree): -436.694371
Internal energy at 298.15 K (Hartree): -436.686483
Enthalpy at 298.15 K (Hartree): -436.685539
Free energy at 298.15 K (Hartree): -436.72698
Heat capacity at 298.15 K (cal/mol K): 28.707
Atomization energy at 0 K (kcal/mol): -1505.6168566951
Atomization energy at 298.15 K (kcal/mol): -1513.110569173
Atomization enthalpy at 298.15 K (kcal/mol): -1520.814497166
Atomization free energy at 298.15 K (kcal/mol): -1409.687673338