Molecule SMILES: CCC1COCOC1=N
Rotational constants A, B, C (GHz): 2.79819, 1.29704, 0.95124
Dipole moment mu (Debye): 1.6693
Isotropic polarizability alpha (Bohr^3): 76.3
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1262.8273
Zero-point vibrational energy (Hartree): 0.172257
Internal energy at 0 K (Hartree): -440.301391
Internal energy at 298.15 K (Hartree): -440.292654
Enthalpy at 298.15 K (Hartree): -440.29171
Free energy at 298.15 K (Hartree): -440.335067
Heat capacity at 298.15 K (cal/mol K): 32.726
Atomization energy at 0 K (kcal/mol): -1885.4995101331
Atomization energy at 298.15 K (kcal/mol): -1897.7917839341
Atomization enthalpy at 298.15 K (kcal/mol): -1909.0536879571
Atomization free energy at 298.15 K (kcal/mol): -1750.126993563