Molecule SMILES: CCC1COC1CC#N
Rotational constants A, B, C (GHz): 3.62927, 0.85876, 0.73776
Dipole moment mu (Debye): 5.7435
Isotropic polarizability alpha (Bohr^3): 79.86
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1549.4452
Zero-point vibrational energy (Hartree): 0.170291
Internal energy at 0 K (Hartree): -403.148912
Internal energy at 298.15 K (Hartree): -403.139227
Enthalpy at 298.15 K (Hartree): -403.138283
Free energy at 298.15 K (Hartree): -403.184863
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1926.4934180851
Atomization energy at 298.15 K (kcal/mol): -1938.191440863
Atomization enthalpy at 298.15 K (kcal/mol): -1949.453344886
Atomization free energy at 298.15 K (kcal/mol): -1792.804508162