Molecule SMILES: CC1COC(=N)OC1C
Rotational constants A, B, C (GHz): 2.88083, 1.35077, 1.07592
Dipole moment mu (Debye): 5.0
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1183.6189
Zero-point vibrational energy (Hartree): 0.171275
Internal energy at 0 K (Hartree): -440.309326
Internal energy at 298.15 K (Hartree): -440.300277
Enthalpy at 298.15 K (Hartree): -440.299333
Free energy at 298.15 K (Hartree): -440.343475
Heat capacity at 298.15 K (cal/mol K): 33.76
Atomization energy at 0 K (kcal/mol): -1890.478794048
Atomization energy at 298.15 K (kcal/mol): -1902.575285041
Atomization enthalpy at 298.15 K (kcal/mol): -1913.837189064
Atomization free energy at 298.15 K (kcal/mol): -1755.403089235