Molecule SMILES: CC1=CCCN=COC1
Rotational constants A, B, C (GHz): 2.5887, 1.45257, 1.11772
Dipole moment mu (Debye): 1.9142
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1166.704
Zero-point vibrational energy (Hartree): 0.1718
Internal energy at 0 K (Hartree): -403.14984
Internal energy at 298.15 K (Hartree): -403.141286
Enthalpy at 298.15 K (Hartree): -403.140342
Free energy at 298.15 K (Hartree): -403.182825
Heat capacity at 298.15 K (cal/mol K): 32.793
Atomization energy at 0 K (kcal/mol): -1927.075746437
Atomization energy at 298.15 K (kcal/mol): -1939.483481894
Atomization enthalpy at 298.15 K (kcal/mol): -1950.745385917
Atomization free energy at 298.15 K (kcal/mol): -1791.52564482