Molecule SMILES: OC1C2CC3C4C2C1N34
Rotational constants A, B, C (GHz): 3.01328, 1.89715, 1.76423
Dipole moment mu (Debye): 3.013
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 861.2062
Zero-point vibrational energy (Hartree): 0.150745
Internal energy at 0 K (Hartree): -401.886662
Internal energy at 298.15 K (Hartree): -401.88026
Enthalpy at 298.15 K (Hartree): -401.879316
Free energy at 298.15 K (Hartree): -401.917064
Heat capacity at 298.15 K (cal/mol K): 27.223
Atomization energy at 0 K (kcal/mol): -1762.2718027491
Atomization energy at 298.15 K (kcal/mol): -1774.2528320861
Atomization enthalpy at 298.15 K (kcal/mol): -1784.328744099
Atomization free energy at 298.15 K (kcal/mol): -1638.4718071571