Molecule SMILES: N=COC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.82517, 1.19561, 1.06592
Dipole moment mu (Debye): 3.3937
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1164.0153
Zero-point vibrational energy (Hartree): 0.147913
Internal energy at 0 K (Hartree): -401.868826
Internal energy at 298.15 K (Hartree): -401.861186
Enthalpy at 298.15 K (Hartree): -401.860242
Free energy at 298.15 K (Hartree): -401.90176
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1751.079552225
Atomization energy at 298.15 K (kcal/mol): -1762.28372542
Atomization enthalpy at 298.15 K (kcal/mol): -1772.359637433
Atomization free energy at 298.15 K (kcal/mol): -1628.868409421