Molecule SMILES: N=COC1CC1C1CO1
Rotational constants A, B, C (GHz): 3.57846, 0.8497, 0.75039
Dipole moment mu (Debye): 3.1449
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1512.2955
Zero-point vibrational energy (Hartree): 0.146228
Internal energy at 0 K (Hartree): -439.033507
Internal energy at 298.15 K (Hartree): -439.024504
Enthalpy at 298.15 K (Hartree): -439.02356
Free energy at 298.15 K (Hartree): -439.068767
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1717.742509091
Atomization energy at 298.15 K (kcal/mol): -1728.09076001
Atomization enthalpy at 298.15 K (kcal/mol): -1738.166672023
Atomization free energy at 298.15 K (kcal/mol): -1596.734928549