Molecule SMILES: CC1(CC#N)CC1O
Rotational constants A, B, C (GHz): 4.81673, 1.17872, 1.10921
Dipole moment mu (Debye): 4.156
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1085.5126
Zero-point vibrational energy (Hartree): 0.140674
Internal energy at 0 K (Hartree): -363.863447
Internal energy at 298.15 K (Hartree): -363.854763
Enthalpy at 298.15 K (Hartree): -363.853819
Free energy at 298.15 K (Hartree): -363.896567
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1651.552232262
Atomization energy at 298.15 K (kcal/mol): -1661.212105808
Atomization enthalpy at 298.15 K (kcal/mol): -1670.695649325
Atomization free energy at 298.15 K (kcal/mol): -1538.5849245371