Molecule SMILES: CCC12C3C(CN13)C2O
Rotational constants A, B, C (GHz): 2.75771, 1.57783, 1.17955
Dipole moment mu (Debye): 1.1094
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1102.1191
Zero-point vibrational energy (Hartree): 0.171092
Internal energy at 0 K (Hartree): -403.079597
Internal energy at 298.15 K (Hartree): -403.071264
Enthalpy at 298.15 K (Hartree): -403.07032
Free energy at 298.15 K (Hartree): -403.112292
Heat capacity at 298.15 K (cal/mol K): 32.707
Atomization energy at 0 K (kcal/mol): -1882.99763175
Atomization energy at 298.15 K (kcal/mol): -1895.5440466961
Atomization enthalpy at 298.15 K (kcal/mol): -1906.805950719
Atomization free energy at 298.15 K (kcal/mol): -1747.2655525231