Molecule SMILES: N=COC1CC2CC12
Rotational constants A, B, C (GHz): 5.89417, 1.1833, 1.11164
Dipole moment mu (Debye): 3.5064
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1092.1285
Zero-point vibrational energy (Hartree): 0.14255
Internal energy at 0 K (Hartree): -363.827434
Internal energy at 298.15 K (Hartree): -363.819888
Enthalpy at 298.15 K (Hartree): -363.818944
Free energy at 298.15 K (Hartree): -363.860549
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1628.953750645
Atomization energy at 298.15 K (kcal/mol): -1639.327729433
Atomization enthalpy at 298.15 K (kcal/mol): -1648.81127295
Atomization free energy at 298.15 K (kcal/mol): -1515.983305375