Molecule SMILES: CC1=CCC(=NC)OC1
Rotational constants A, B, C (GHz): 3.98976, 1.02617, 0.86009
Dipole moment mu (Debye): 3.1818
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 1396.4293
Zero-point vibrational energy (Hartree): 0.170007
Internal energy at 0 K (Hartree): -403.170385
Internal energy at 298.15 K (Hartree): -403.160767
Enthalpy at 298.15 K (Hartree): -403.159823
Free energy at 298.15 K (Hartree): -403.205919
Heat capacity at 298.15 K (cal/mol K): 34.254
Atomization energy at 0 K (kcal/mol): -1939.967918842
Atomization energy at 298.15 K (kcal/mol): -1951.7079847231
Atomization enthalpy at 298.15 K (kcal/mol): -1962.969888746
Atomization free energy at 298.15 K (kcal/mol): -1806.017337666