Molecule SMILES: CN=COC12CC(C1)C2
Rotational constants A, B, C (GHz): 4.89932, 0.8172, 0.79454
Dipole moment mu (Debye): 2.9076
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1533.4438
Zero-point vibrational energy (Hartree): 0.170516
Internal energy at 0 K (Hartree): -403.095576
Internal energy at 298.15 K (Hartree): -403.086892
Enthalpy at 298.15 K (Hartree): -403.085948
Free energy at 298.15 K (Hartree): -403.130013
Heat capacity at 298.15 K (cal/mol K): 32.381
Atomization energy at 0 K (kcal/mol): -1893.024598061
Atomization energy at 298.15 K (kcal/mol): -1905.350757348
Atomization enthalpy at 298.15 K (kcal/mol): -1916.612661371
Atomization free energy at 298.15 K (kcal/mol): -1758.385639512