Molecule SMILES: CC1CC1C1=CN=CO1
Rotational constants A, B, C (GHz): 3.72229, 1.14055, 1.04758
Dipole moment mu (Debye): 2.2909
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1199.3301
Zero-point vibrational energy (Hartree): 0.14909
Internal energy at 0 K (Hartree): -401.972974
Internal energy at 298.15 K (Hartree): -401.965005
Enthalpy at 298.15 K (Hartree): -401.964061
Free energy at 298.15 K (Hartree): -402.006012
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1816.4333595571
Atomization energy at 298.15 K (kcal/mol): -1827.4310822911
Atomization enthalpy at 298.15 K (kcal/mol): -1837.506994304
Atomization free energy at 298.15 K (kcal/mol): -1694.2874776891