Molecule SMILES: CC12C3C4C(C3C1=O)N24
Rotational constants A, B, C (GHz): 2.79334, 2.10622, 1.52363
Dipole moment mu (Debye): 3.0256
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 878.218
Zero-point vibrational energy (Hartree): 0.124504
Internal energy at 0 K (Hartree): -400.67557
Internal energy at 298.15 K (Hartree): -400.668686
Enthalpy at 298.15 K (Hartree): -400.667742
Free energy at 298.15 K (Hartree): -400.706665
Heat capacity at 298.15 K (cal/mol K): 27.379
Atomization energy at 0 K (kcal/mol): -1630.1522928351
Atomization energy at 298.15 K (kcal/mol): -1640.0537573461
Atomization enthalpy at 298.15 K (kcal/mol): -1648.943677349
Atomization free energy at 298.15 K (kcal/mol): -1520.1581227521