Molecule SMILES: O=CCC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.24261, 1.09213, 1.0291
Dipole moment mu (Debye): 2.4737
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1181.9064
Zero-point vibrational energy (Hartree): 0.147596
Internal energy at 0 K (Hartree): -401.899231
Internal energy at 298.15 K (Hartree): -401.891433
Enthalpy at 298.15 K (Hartree): -401.890488
Free energy at 298.15 K (Hartree): -401.93266
Heat capacity at 298.15 K (cal/mol K): 29.371
Atomization energy at 0 K (kcal/mol): -1770.1589633701
Atomization energy at 298.15 K (kcal/mol): -1781.263990143
Atomization enthalpy at 298.15 K (kcal/mol): -1791.339274647
Atomization free energy at 298.15 K (kcal/mol): -1648.258437521