Molecule SMILES: OC1C2C3CC4C1C2N34
Rotational constants A, B, C (GHz): 2.94977, 1.99345, 1.78435
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 72.81
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 848.5793
Zero-point vibrational energy (Hartree): 0.150832
Internal energy at 0 K (Hartree): -401.858715
Internal energy at 298.15 K (Hartree): -401.852419
Enthalpy at 298.15 K (Hartree): -401.851475
Free energy at 298.15 K (Hartree): -401.888975
Heat capacity at 298.15 K (cal/mol K): 26.838
Atomization energy at 0 K (kcal/mol): -1744.7348087261
Atomization energy at 298.15 K (kcal/mol): -1756.7823540171
Atomization enthalpy at 298.15 K (kcal/mol): -1766.85826603
Atomization free energy at 298.15 K (kcal/mol): -1620.845706856