Molecule SMILES: CC1COCC1CC#N
Rotational constants A, B, C (GHz): 2.68605, 1.15782, 0.90937
Dipole moment mu (Debye): 4.5702
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1311.6173
Zero-point vibrational energy (Hartree): 0.171978
Internal energy at 0 K (Hartree): -403.172337
Internal energy at 298.15 K (Hartree): -403.163286
Enthalpy at 298.15 K (Hartree): -403.162342
Free energy at 298.15 K (Hartree): -403.206737
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1941.1928164101
Atomization energy at 298.15 K (kcal/mol): -1953.2886798941
Atomization enthalpy at 298.15 K (kcal/mol): -1964.550583917
Atomization free energy at 298.15 K (kcal/mol): -1806.530640028