Molecule SMILES: CC1COC1C1CN1
Rotational constants A, B, C (GHz): 3.43958, 1.73584, 1.41605
Dipole moment mu (Debye): 2.0377
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 950.5804
Zero-point vibrational energy (Hartree): 0.166501
Internal energy at 0 K (Hartree): -365.016298
Internal energy at 298.15 K (Hartree): -365.008323
Enthalpy at 298.15 K (Hartree): -365.007379
Free energy at 298.15 K (Hartree): -365.048946
Heat capacity at 298.15 K (cal/mol K): 29.435
Atomization energy at 0 K (kcal/mol): -1747.1249905071
Atomization energy at 298.15 K (kcal/mol): -1759.006873422
Atomization enthalpy at 298.15 K (kcal/mol): -1769.676408949
Atomization free energy at 298.15 K (kcal/mol): -1620.490536762