Molecule SMILES: CC1CCN=C2OCC12
Rotational constants A, B, C (GHz): 2.46967, 1.74424, 1.27098
Dipole moment mu (Debye): 3.7072
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1055.5966
Zero-point vibrational energy (Hartree): 0.173556
Internal energy at 0 K (Hartree): -403.151563
Internal energy at 298.15 K (Hartree): -403.143703
Enthalpy at 298.15 K (Hartree): -403.142759
Free energy at 298.15 K (Hartree): -403.183632
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1928.156944444
Atomization energy at 298.15 K (kcal/mol): -1941.0001711471
Atomization enthalpy at 298.15 K (kcal/mol): -1952.26207517
Atomization free energy at 298.15 K (kcal/mol): -1792.032044583