Molecule SMILES: CC1C2C3CC(=O)C2N13
Rotational constants A, B, C (GHz): 4.85164, 1.22625, 1.11796
Dipole moment mu (Debye): 3.5545
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1109.9952
Zero-point vibrational energy (Hartree): 0.148733
Internal energy at 0 K (Hartree): -401.903827
Internal energy at 298.15 K (Hartree): -401.89655
Enthalpy at 298.15 K (Hartree): -401.895606
Free energy at 298.15 K (Hartree): -401.935379
Heat capacity at 298.15 K (cal/mol K): 29.01
Atomization energy at 0 K (kcal/mol): -1773.042994734
Atomization energy at 298.15 K (kcal/mol): -1784.4749536961
Atomization enthalpy at 298.15 K (kcal/mol): -1794.550865709
Atomization free energy at 298.15 K (kcal/mol): -1649.9646344921