Molecule SMILES: CC12C3C(CO)C1CN23
Rotational constants A, B, C (GHz): 2.93659, 1.27921, 1.12416
Dipole moment mu (Debye): 2.3726
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1174.4193
Zero-point vibrational energy (Hartree): 0.17097
Internal energy at 0 K (Hartree): -403.078949
Internal energy at 298.15 K (Hartree): -403.070416
Enthalpy at 298.15 K (Hartree): -403.069471
Free energy at 298.15 K (Hartree): -403.111999
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1882.5910059181
Atomization energy at 298.15 K (kcal/mol): -1895.0119190641
Atomization enthalpy at 298.15 K (kcal/mol): -1906.273195578
Atomization free energy at 298.15 K (kcal/mol): -1747.0816923861