Molecule SMILES: OC1C2C3C2N2CC1C32
Rotational constants A, B, C (GHz): 2.92861, 2.04272, 1.65879
Dipole moment mu (Debye): 2.2017
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 863.7573
Zero-point vibrational energy (Hartree): 0.150764
Internal energy at 0 K (Hartree): -401.88062
Internal energy at 298.15 K (Hartree): -401.874263
Enthalpy at 298.15 K (Hartree): -401.873319
Free energy at 298.15 K (Hartree): -401.910953
Heat capacity at 298.15 K (cal/mol K): 27.174
Atomization energy at 0 K (kcal/mol): -1758.4803933711
Atomization energy at 298.15 K (kcal/mol): -1770.4896606131
Atomization enthalpy at 298.15 K (kcal/mol): -1780.565572626
Atomization free energy at 298.15 K (kcal/mol): -1634.637099658