Molecule SMILES: CC1COC(=N)OC1
Rotational constants A, B, C (GHz): 4.86937, 1.52054, 1.21333
Dipole moment mu (Debye): 4.9856
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 989.5754
Zero-point vibrational energy (Hartree): 0.143254
Internal energy at 0 K (Hartree): -401.018032
Internal energy at 298.15 K (Hartree): -401.010336
Enthalpy at 298.15 K (Hartree): -401.009392
Free energy at 298.15 K (Hartree): -401.050376
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1611.8798582641
Atomization energy at 298.15 K (kcal/mol): -1622.159083193
Atomization enthalpy at 298.15 K (kcal/mol): -1631.64262671
Atomization free energy at 298.15 K (kcal/mol): -1498.169579883