Molecule SMILES: OC12CCN3C4C3C1C24
Rotational constants A, B, C (GHz): 3.0259, 1.92516, 1.44251
Dipole moment mu (Debye): 1.2656
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 919.3125
Zero-point vibrational energy (Hartree): 0.149179
Internal energy at 0 K (Hartree): -401.869053
Internal energy at 298.15 K (Hartree): -401.862045
Enthalpy at 298.15 K (Hartree): -401.861101
Free energy at 298.15 K (Hartree): -401.900256
Heat capacity at 298.15 K (cal/mol K): 29.011
Atomization energy at 0 K (kcal/mol): -1751.221996768
Atomization energy at 298.15 K (kcal/mol): -1762.8227556511
Atomization enthalpy at 298.15 K (kcal/mol): -1772.898667664
Atomization free energy at 298.15 K (kcal/mol): -1627.9246358851