Molecule SMILES: CC1CCOC1=N
Rotational constants A, B, C (GHz): 3.40428, 3.10914, 1.93664
Dipole moment mu (Debye): 3.015
Isotropic polarizability alpha (Bohr^3): 61.24
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 703.3651
Zero-point vibrational energy (Hartree): 0.13862
Internal energy at 0 K (Hartree): -325.805781
Internal energy at 298.15 K (Hartree): -325.799054
Enthalpy at 298.15 K (Hartree): -325.79811
Free energy at 298.15 K (Hartree): -325.836428
Heat capacity at 298.15 K (cal/mol K): 24.931
Atomization energy at 0 K (kcal/mol): -1519.2143492161
Atomization energy at 298.15 K (kcal/mol): -1529.2130776221
Atomization enthalpy at 298.15 K (kcal/mol): -1538.104252643
Atomization free energy at 298.15 K (kcal/mol): -1413.8223301391