Molecule SMILES: OC12CCC3C4C1C2N34
Rotational constants A, B, C (GHz): 2.96022, 1.95742, 1.43918
Dipole moment mu (Debye): 1.5907
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 920.4022
Zero-point vibrational energy (Hartree): 0.149599
Internal energy at 0 K (Hartree): -401.873656
Internal energy at 298.15 K (Hartree): -401.866746
Enthalpy at 298.15 K (Hartree): -401.865802
Free energy at 298.15 K (Hartree): -401.904564
Heat capacity at 298.15 K (cal/mol K): 28.812
Atomization energy at 0 K (kcal/mol): -1754.110420695
Atomization energy at 298.15 K (kcal/mol): -1765.7726754601
Atomization enthalpy at 298.15 K (kcal/mol): -1775.848587473
Atomization free energy at 298.15 K (kcal/mol): -1630.627944657