Molecule SMILES: CC12CC3C4C(N14)C23O
Rotational constants A, B, C (GHz): 2.29778, 2.1213, 1.79641
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 889.4267
Zero-point vibrational energy (Hartree): 0.147569
Internal energy at 0 K (Hartree): -401.866008
Internal energy at 298.15 K (Hartree): -401.858635
Enthalpy at 298.15 K (Hartree): -401.857691
Free energy at 298.15 K (Hartree): -401.897179
Heat capacity at 298.15 K (cal/mol K): 30.209
Atomization energy at 0 K (kcal/mol): -1749.3112318631
Atomization energy at 298.15 K (kcal/mol): -1760.6829499611
Atomization enthalpy at 298.15 K (kcal/mol): -1770.758861974
Atomization free energy at 298.15 K (kcal/mol): -1625.9937906921