Molecule SMILES: N=COC1C2CCC12
Rotational constants A, B, C (GHz): 4.65605, 1.37637, 1.31241
Dipole moment mu (Debye): 3.4717
Isotropic polarizability alpha (Bohr^3): 70.03
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 988.9488
Zero-point vibrational energy (Hartree): 0.142833
Internal energy at 0 K (Hartree): -363.824025
Internal energy at 298.15 K (Hartree): -363.816571
Enthalpy at 298.15 K (Hartree): -363.815627
Free energy at 298.15 K (Hartree): -363.856499
Heat capacity at 298.15 K (cal/mol K): 27.404
Atomization energy at 0 K (kcal/mol): -1626.814572464
Atomization energy at 298.15 K (kcal/mol): -1637.24628208
Atomization enthalpy at 298.15 K (kcal/mol): -1646.729825597
Atomization free energy at 298.15 K (kcal/mol): -1513.441893925