Molecule SMILES: O=CC12CC3C1CN3C2
Rotational constants A, B, C (GHz): 3.64494, 1.40974, 1.32979
Dipole moment mu (Debye): 2.1728
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1002.9435
Zero-point vibrational energy (Hartree): 0.149574
Internal energy at 0 K (Hartree): -401.895993
Internal energy at 298.15 K (Hartree): -401.889076
Enthalpy at 298.15 K (Hartree): -401.888132
Free energy at 298.15 K (Hartree): -401.927509
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1768.127089228
Atomization energy at 298.15 K (kcal/mol): -1779.7849514301
Atomization enthalpy at 298.15 K (kcal/mol): -1789.860863443
Atomization free energy at 298.15 K (kcal/mol): -1645.0261386621