Molecule SMILES: CC12C3C(CN13)CC2O
Rotational constants A, B, C (GHz): 2.54268, 1.9026, 1.31815
Dipole moment mu (Debye): 2.4246
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2948
Electronic spatial extent r2 (Bohr^2): 1012.6862
Zero-point vibrational energy (Hartree): 0.172048
Internal energy at 0 K (Hartree): -403.112165
Internal energy at 298.15 K (Hartree): -403.104203
Enthalpy at 298.15 K (Hartree): -403.103259
Free energy at 298.15 K (Hartree): -403.144087
Heat capacity at 298.15 K (cal/mol K): 32.047
Atomization energy at 0 K (kcal/mol): -1903.434344862
Atomization energy at 298.15 K (kcal/mol): -1916.213565647
Atomization enthalpy at 298.15 K (kcal/mol): -1927.47546967
Atomization free energy at 298.15 K (kcal/mol): -1767.2172011781