Molecule SMILES: CC1COCOC(=N)C1
Rotational constants A, B, C (GHz): 2.39394, 1.51034, 1.05384
Dipole moment mu (Debye): 2.1614
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1185.9083
Zero-point vibrational energy (Hartree): 0.172005
Internal energy at 0 K (Hartree): -440.295837
Internal energy at 298.15 K (Hartree): -440.287156
Enthalpy at 298.15 K (Hartree): -440.286212
Free energy at 298.15 K (Hartree): -440.329146
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1882.0143251471
Atomization energy at 298.15 K (kcal/mol): -1894.341739452
Atomization enthalpy at 298.15 K (kcal/mol): -1905.603643475
Atomization free energy at 298.15 K (kcal/mol): -1746.411512774