Molecule SMILES: N=COC1(CC1)C1CC1
Rotational constants A, B, C (GHz): 2.27548, 1.33099, 0.97052
Dipole moment mu (Debye): 3.2568
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1282.9338
Zero-point vibrational energy (Hartree): 0.169901
Internal energy at 0 K (Hartree): -403.109362
Internal energy at 298.15 K (Hartree): -403.100248
Enthalpy at 298.15 K (Hartree): -403.099304
Free energy at 298.15 K (Hartree): -403.14377
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -1901.675437135
Atomization energy at 298.15 K (kcal/mol): -1913.731767552
Atomization enthalpy at 298.15 K (kcal/mol): -1924.993671575
Atomization free energy at 298.15 K (kcal/mol): -1767.018280825