Molecule SMILES: O=CC12CC3C(C1)N3C2
Rotational constants A, B, C (GHz): 3.71625, 1.40526, 1.36727
Dipole moment mu (Debye): 1.9646
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 987.7232
Zero-point vibrational energy (Hartree): 0.150201
Internal energy at 0 K (Hartree): -401.954617
Internal energy at 298.15 K (Hartree): -401.947728
Enthalpy at 298.15 K (Hartree): -401.946783
Free energy at 298.15 K (Hartree): -401.986042
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1804.9141768441
Atomization energy at 298.15 K (kcal/mol): -1816.589609298
Atomization enthalpy at 298.15 K (kcal/mol): -1826.664893802
Atomization free energy at 298.15 K (kcal/mol): -1681.7561229591