Molecule SMILES: C1CC1COCC#N
Rotational constants A, B, C (GHz): 7.79019, 0.78439, 0.744
Dipole moment mu (Debye): 4.6113
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1482.5452
Zero-point vibrational energy (Hartree): 0.141196
Internal energy at 0 K (Hartree): -363.844574
Internal energy at 298.15 K (Hartree): -363.836007
Enthalpy at 298.15 K (Hartree): -363.835062
Free energy at 298.15 K (Hartree): -363.878958
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1639.709254905
Atomization energy at 298.15 K (kcal/mol): -1649.442547004
Atomization enthalpy at 298.15 K (kcal/mol): -1658.925463012
Atomization free energy at 298.15 K (kcal/mol): -1527.535118556