Molecule SMILES: OC12CC3C4C(C14)N3C2
Rotational constants A, B, C (GHz): 3.08903, 1.88898, 1.86902
Dipole moment mu (Debye): 1.1076
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 841.2704
Zero-point vibrational energy (Hartree): 0.150783
Internal energy at 0 K (Hartree): -401.902522
Internal energy at 298.15 K (Hartree): -401.896319
Enthalpy at 298.15 K (Hartree): -401.895375
Free energy at 298.15 K (Hartree): -401.932549
Heat capacity at 298.15 K (cal/mol K): 27.28
Atomization energy at 0 K (kcal/mol): -1772.224095489
Atomization energy at 298.15 K (kcal/mol): -1784.3299991171
Atomization enthalpy at 298.15 K (kcal/mol): -1794.40591113
Atomization free energy at 298.15 K (kcal/mol): -1648.1887840221