Molecule SMILES: CC12C3CN1C(C3)C2O
Rotational constants A, B, C (GHz): 2.58206, 1.92735, 1.47761
Dipole moment mu (Debye): 2.0712
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 966.5238
Zero-point vibrational energy (Hartree): 0.173154
Internal energy at 0 K (Hartree): -403.098991
Internal energy at 298.15 K (Hartree): -403.09161
Enthalpy at 298.15 K (Hartree): -403.090665
Free energy at 298.15 K (Hartree): -403.130188
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1895.1675412961
Atomization energy at 298.15 K (kcal/mol): -1908.3113448101
Atomization enthalpy at 298.15 K (kcal/mol): -1919.572621324
Atomization free energy at 298.15 K (kcal/mol): -1758.495453587