Molecule SMILES: O=CCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.74372, 1.04168, 0.97424
Dipole moment mu (Debye): 3.0846
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1225.3127
Zero-point vibrational energy (Hartree): 0.147744
Internal energy at 0 K (Hartree): -401.900154
Internal energy at 298.15 K (Hartree): -401.892367
Enthalpy at 298.15 K (Hartree): -401.891423
Free energy at 298.15 K (Hartree): -401.933324
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1770.7381541771
Atomization energy at 298.15 K (kcal/mol): -1781.8500835491
Atomization enthalpy at 298.15 K (kcal/mol): -1791.925995562
Atomization free energy at 298.15 K (kcal/mol): -1648.6751034971