Molecule SMILES: CC12C3CC(CN13)C2O
Rotational constants A, B, C (GHz): 2.36625, 2.03343, 1.53283
Dipole moment mu (Debye): 2.7484
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 960.7426
Zero-point vibrational energy (Hartree): 0.173234
Internal energy at 0 K (Hartree): -403.150024
Internal energy at 298.15 K (Hartree): -403.142387
Enthalpy at 298.15 K (Hartree): -403.141443
Free energy at 298.15 K (Hartree): -403.181509
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1927.191208093
Atomization energy at 298.15 K (kcal/mol): -1940.1743693031
Atomization enthalpy at 298.15 K (kcal/mol): -1951.436273326
Atomization free energy at 298.15 K (kcal/mol): -1790.6998429761