Molecule SMILES: CCC1CCOC=N1
Rotational constants A, B, C (GHz): 4.5164, 1.39221, 1.13422
Dipole moment mu (Debye): 2.0282
Isotropic polarizability alpha (Bohr^3): 72.78
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1081.7036
Zero-point vibrational energy (Hartree): 0.167236
Internal energy at 0 K (Hartree): -365.086036
Internal energy at 298.15 K (Hartree): -365.078184
Enthalpy at 298.15 K (Hartree): -365.07724
Free energy at 298.15 K (Hartree): -365.11835
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1790.886213149
Atomization energy at 298.15 K (kcal/mol): -1802.8452796711
Atomization enthalpy at 298.15 K (kcal/mol): -1813.514815198
Atomization free energy at 298.15 K (kcal/mol): -1664.0421713981