Molecule SMILES: OC12CC3C4C1C2CN34
Rotational constants A, B, C (GHz): 3.22588, 1.82095, 1.60627
Dipole moment mu (Debye): 1.4828
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 886.2086
Zero-point vibrational energy (Hartree): 0.150759
Internal energy at 0 K (Hartree): -401.930122
Internal energy at 298.15 K (Hartree): -401.923662
Enthalpy at 298.15 K (Hartree): -401.922718
Free energy at 298.15 K (Hartree): -401.960411
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1789.543343889
Atomization energy at 298.15 K (kcal/mol): -1801.4879777041
Atomization enthalpy at 298.15 K (kcal/mol): -1811.563889717
Atomization free energy at 298.15 K (kcal/mol): -1665.6724397801