Molecule SMILES: N=COC12CC1CCC2
Rotational constants A, B, C (GHz): 4.1234, 1.01537, 0.92986
Dipole moment mu (Debye): 3.4451
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1318.7865
Zero-point vibrational energy (Hartree): 0.172185
Internal energy at 0 K (Hartree): -403.149134
Internal energy at 298.15 K (Hartree): -403.140794
Enthalpy at 298.15 K (Hartree): -403.13985
Free energy at 298.15 K (Hartree): -403.1824
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1926.632725083
Atomization energy at 298.15 K (kcal/mol): -1939.174747466
Atomization enthalpy at 298.15 K (kcal/mol): -1950.436651489
Atomization free energy at 298.15 K (kcal/mol): -1791.258953495