Molecule SMILES: CC1OC(=N)C1(N)CO
Rotational constants A, B, C (GHz): 2.31876, 1.46411, 1.15106
Dipole moment mu (Debye): 2.0041
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1141.9108
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -456.340606
Internal energy at 298.15 K (Hartree): -456.331194
Enthalpy at 298.15 K (Hartree): -456.33025
Free energy at 298.15 K (Hartree): -456.374523
Heat capacity at 298.15 K (cal/mol K): 35.139
Atomization energy at 0 K (kcal/mol): -1761.503104224
Atomization energy at 298.15 K (kcal/mol): -1772.482629197
Atomization enthalpy at 298.15 K (kcal/mol): -1783.151537215
Atomization free energy at 298.15 K (kcal/mol): -1632.65919129