Molecule SMILES: CC1CC11CN=C(C)O1
Rotational constants A, B, C (GHz): 3.72274, 1.08774, 0.99188
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1296.886
Zero-point vibrational energy (Hartree): 0.170254
Internal energy at 0 K (Hartree): -403.166929
Internal energy at 298.15 K (Hartree): -403.157903
Enthalpy at 298.15 K (Hartree): -403.156959
Free energy at 298.15 K (Hartree): -403.200794
Heat capacity at 298.15 K (cal/mol K): 33.75
Atomization energy at 0 K (kcal/mol): -1937.799247738
Atomization energy at 298.15 K (kcal/mol): -1949.910798947
Atomization enthalpy at 298.15 K (kcal/mol): -1961.17270297
Atomization free energy at 298.15 K (kcal/mol): -1802.801354041