Molecule SMILES: O=CC12CC3C(C1)N23
Rotational constants A, B, C (GHz): 4.72472, 1.83249, 1.63604
Dipole moment mu (Debye): 2.7984
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 797.0311
Zero-point vibrational energy (Hartree): 0.119507
Internal energy at 0 K (Hartree): -362.608373
Internal energy at 298.15 K (Hartree): -362.601927
Enthalpy at 298.15 K (Hartree): -362.600983
Free energy at 298.15 K (Hartree): -362.639245
Heat capacity at 298.15 K (cal/mol K): 24.464
Atomization energy at 0 K (kcal/mol): -1491.83362151
Atomization energy at 298.15 K (kcal/mol): -1501.1207547101
Atomization enthalpy at 298.15 K (kcal/mol): -1509.418306217
Atomization free energy at 298.15 K (kcal/mol): -1390.826635325