Molecule SMILES: C1C2C3C(N12)C31COC1
Rotational constants A, B, C (GHz): 5.0652, 1.16786, 1.11277
Dipole moment mu (Debye): 2.675
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1117.3611
Zero-point vibrational energy (Hartree): 0.148735
Internal energy at 0 K (Hartree): -401.847087
Internal energy at 298.15 K (Hartree): -401.83991
Enthalpy at 298.15 K (Hartree): -401.838966
Free energy at 298.15 K (Hartree): -401.878917
Heat capacity at 298.15 K (cal/mol K): 28.14
Atomization energy at 0 K (kcal/mol): -1737.438134074
Atomization energy at 298.15 K (kcal/mol): -1748.932843936
Atomization enthalpy at 298.15 K (kcal/mol): -1759.008755949
Atomization free energy at 298.15 K (kcal/mol): -1614.534221334