Molecule SMILES: CC12C3C4CC(N14)C23O
Rotational constants A, B, C (GHz): 2.67502, 1.95752, 1.47086
Dipole moment mu (Debye): 2.2551
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 944.2964
Zero-point vibrational energy (Hartree): 0.147971
Internal energy at 0 K (Hartree): -401.859484
Internal energy at 298.15 K (Hartree): -401.852084
Enthalpy at 298.15 K (Hartree): -401.85114
Free energy at 298.15 K (Hartree): -401.890807
Heat capacity at 298.15 K (cal/mol K): 29.974
Atomization energy at 0 K (kcal/mol): -1745.2173631471
Atomization energy at 298.15 K (kcal/mol): -1756.5721385021
Atomization enthalpy at 298.15 K (kcal/mol): -1766.648050515
Atomization free energy at 298.15 K (kcal/mol): -1621.9953033441