Molecule SMILES: CC1CCCOC1=N
Rotational constants A, B, C (GHz): 2.90488, 2.10623, 1.30667
Dipole moment mu (Debye): 2.9933
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 961.7727
Zero-point vibrational energy (Hartree): 0.167362
Internal energy at 0 K (Hartree): -365.092021
Internal energy at 298.15 K (Hartree): -365.084254
Enthalpy at 298.15 K (Hartree): -365.08331
Free energy at 298.15 K (Hartree): -365.124098
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1794.641854514
Atomization energy at 298.15 K (kcal/mol): -1806.6542593011
Atomization enthalpy at 298.15 K (kcal/mol): -1817.323794828
Atomization free energy at 298.15 K (kcal/mol): -1667.6490931301