Molecule SMILES: CC12C3C(CCN13)C2O
Rotational constants A, B, C (GHz): 2.60619, 1.80663, 1.30675
Dipole moment mu (Debye): 2.2467
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1029.7683
Zero-point vibrational energy (Hartree): 0.171978
Internal energy at 0 K (Hartree): -403.116479
Internal energy at 298.15 K (Hartree): -403.108458
Enthalpy at 298.15 K (Hartree): -403.107514
Free energy at 298.15 K (Hartree): -403.148445
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1906.1414186881
Atomization energy at 298.15 K (kcal/mol): -1918.8836164421
Atomization enthalpy at 298.15 K (kcal/mol): -1930.145520465
Atomization free energy at 298.15 K (kcal/mol): -1769.9518854001