Molecule SMILES: N=COC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.2235, 1.05853, 0.98443
Dipole moment mu (Debye): 3.1648
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1241.3903
Zero-point vibrational energy (Hartree): 0.147064
Internal energy at 0 K (Hartree): -401.864661
Internal energy at 298.15 K (Hartree): -401.856689
Enthalpy at 298.15 K (Hartree): -401.855745
Free energy at 298.15 K (Hartree): -401.897697
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1748.46597724
Atomization energy at 298.15 K (kcal/mol): -1759.461817447
Atomization enthalpy at 298.15 K (kcal/mol): -1769.53772946
Atomization free energy at 298.15 K (kcal/mol): -1626.318840354