Molecule SMILES: CC12C3C4CN1C4C23O
Rotational constants A, B, C (GHz): 2.69106, 1.96922, 1.48348
Dipole moment mu (Debye): 2.505
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 934.9843
Zero-point vibrational energy (Hartree): 0.147864
Internal energy at 0 K (Hartree): -401.852456
Internal energy at 298.15 K (Hartree): -401.845081
Enthalpy at 298.15 K (Hartree): -401.844137
Free energy at 298.15 K (Hartree): -401.883748
Heat capacity at 298.15 K (cal/mol K): 30.01
Atomization energy at 0 K (kcal/mol): -1740.8072298951
Atomization energy at 298.15 K (kcal/mol): -1752.1776929751
Atomization enthalpy at 298.15 K (kcal/mol): -1762.253604988
Atomization free energy at 298.15 K (kcal/mol): -1617.5657173131