Molecule SMILES: CC1CCOC1OC=N
Rotational constants A, B, C (GHz): 2.50488, 1.23996, 0.96703
Dipole moment mu (Debye): 2.7972
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1289.4884
Zero-point vibrational energy (Hartree): 0.171241
Internal energy at 0 K (Hartree): -440.301045
Internal energy at 298.15 K (Hartree): -440.29178
Enthalpy at 298.15 K (Hartree): -440.290836
Free energy at 298.15 K (Hartree): -440.335932
Heat capacity at 298.15 K (cal/mol K): 33.209
Atomization energy at 0 K (kcal/mol): -1885.2823920191
Atomization energy at 298.15 K (kcal/mol): -1897.2433410681
Atomization enthalpy at 298.15 K (kcal/mol): -1908.5052450911
Atomization free energy at 298.15 K (kcal/mol): -1750.669788848