Molecule SMILES: CC1COC1=NC1CC1
Rotational constants A, B, C (GHz): 3.82156, 0.88991, 0.78954
Dipole moment mu (Debye): 2.0816
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1522.8309
Zero-point vibrational energy (Hartree): 0.170673
Internal energy at 0 K (Hartree): -403.134136
Internal energy at 298.15 K (Hartree): -403.125099
Enthalpy at 298.15 K (Hartree): -403.124155
Free energy at 298.15 K (Hartree): -403.168622
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -1917.2213451011
Atomization energy at 298.15 K (kcal/mol): -1929.325993711
Atomization enthalpy at 298.15 K (kcal/mol): -1940.587897734
Atomization free energy at 298.15 K (kcal/mol): -1782.6131344931