Molecule SMILES: OC12CC3C4C1CC2N34
Rotational constants A, B, C (GHz): 2.86199, 2.24266, 1.69679
Dipole moment mu (Debye): 1.2974
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 842.3181
Zero-point vibrational energy (Hartree): 0.150952
Internal energy at 0 K (Hartree): -401.916225
Internal energy at 298.15 K (Hartree): -401.909995
Enthalpy at 298.15 K (Hartree): -401.909051
Free energy at 298.15 K (Hartree): -401.946252
Heat capacity at 298.15 K (cal/mol K): 27.249
Atomization energy at 0 K (kcal/mol): -1780.8228513161
Atomization energy at 298.15 K (kcal/mol): -1792.911812201
Atomization enthalpy at 298.15 K (kcal/mol): -1802.987724214
Atomization free energy at 298.15 K (kcal/mol): -1656.787539849