Molecule SMILES: CN=C1CCC(C)CO1
Rotational constants A, B, C (GHz): 3.82877, 0.99744, 0.83735
Dipole moment mu (Debye): 2.7291
Isotropic polarizability alpha (Bohr^3): 86.43
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1450.3222
Zero-point vibrational energy (Hartree): 0.194692
Internal energy at 0 K (Hartree): -404.375484
Internal energy at 298.15 K (Hartree): -404.365983
Enthalpy at 298.15 K (Hartree): -404.365038
Free energy at 298.15 K (Hartree): -404.409949
Heat capacity at 298.15 K (cal/mol K): 35.309
Atomization energy at 0 K (kcal/mol): -2068.326767319
Atomization energy at 298.15 K (kcal/mol): -2081.9173572411
Atomization enthalpy at 298.15 K (kcal/mol): -2094.364625765
Atomization free energy at 298.15 K (kcal/mol): -1920.33441725