Molecule SMILES: CC1COC(=N)C1C
Rotational constants A, B, C (GHz): 3.28795, 1.81966, 1.35074
Dipole moment mu (Debye): 3.1077
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 964.7163
Zero-point vibrational energy (Hartree): 0.166617
Internal energy at 0 K (Hartree): -365.094942
Internal energy at 298.15 K (Hartree): -365.086841
Enthalpy at 298.15 K (Hartree): -365.085897
Free energy at 298.15 K (Hartree): -365.1272
Heat capacity at 298.15 K (cal/mol K): 30.561
Atomization energy at 0 K (kcal/mol): -1796.4748083031
Atomization energy at 298.15 K (kcal/mol): -1808.277625084
Atomization enthalpy at 298.15 K (kcal/mol): -1818.947160611
Atomization free energy at 298.15 K (kcal/mol): -1669.595626048