Molecule SMILES: CC12CN3CC3C1C2O
Rotational constants A, B, C (GHz): 2.44615, 1.73335, 1.3701
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1032.4892
Zero-point vibrational energy (Hartree): 0.172001
Internal energy at 0 K (Hartree): -403.103909
Internal energy at 298.15 K (Hartree): -403.095827
Enthalpy at 298.15 K (Hartree): -403.094883
Free energy at 298.15 K (Hartree): -403.135877
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1898.253630558
Atomization energy at 298.15 K (kcal/mol): -1910.957550263
Atomization enthalpy at 298.15 K (kcal/mol): -1922.219454286
Atomization free energy at 298.15 K (kcal/mol): -1762.065352288