Molecule SMILES: CC(=N)OC12CC1OC2
Rotational constants A, B, C (GHz): 3.98495, 1.05103, 0.99616
Dipole moment mu (Debye): 3.1275
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1252.531
Zero-point vibrational energy (Hartree): 0.146017
Internal energy at 0 K (Hartree): -439.040667
Internal energy at 298.15 K (Hartree): -439.031936
Enthalpy at 298.15 K (Hartree): -439.030992
Free energy at 298.15 K (Hartree): -439.074904
Heat capacity at 298.15 K (cal/mol K): 32.036
Atomization energy at 0 K (kcal/mol): -1722.235473531
Atomization energy at 298.15 K (kcal/mol): -1732.754406898
Atomization enthalpy at 298.15 K (kcal/mol): -1742.830318911
Atomization free energy at 298.15 K (kcal/mol): -1600.585951282