Molecule SMILES: CC12C3CC4C(N14)C23O
Rotational constants A, B, C (GHz): 2.40663, 1.95319, 1.61531
Dipole moment mu (Debye): 2.5524
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 932.1245
Zero-point vibrational energy (Hartree): 0.148129
Internal energy at 0 K (Hartree): -401.892353
Internal energy at 298.15 K (Hartree): -401.884888
Enthalpy at 298.15 K (Hartree): -401.883943
Free energy at 298.15 K (Hartree): -401.923739
Heat capacity at 298.15 K (cal/mol K): 30.212
Atomization energy at 0 K (kcal/mol): -1765.8429564681
Atomization energy at 298.15 K (kcal/mol): -1777.1569437381
Atomization enthalpy at 298.15 K (kcal/mol): -1787.232228242
Atomization free energy at 298.15 K (kcal/mol): -1642.6604297321