Molecule SMILES: CC1OC(=N)C2OC12C
Rotational constants A, B, C (GHz): 2.58076, 1.61216, 1.18964
Dipole moment mu (Debye): 3.6481
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1083.0868
Zero-point vibrational energy (Hartree): 0.146914
Internal energy at 0 K (Hartree): -439.096605
Internal energy at 298.15 K (Hartree): -439.088149
Enthalpy at 298.15 K (Hartree): -439.087205
Free energy at 298.15 K (Hartree): -439.129386
Heat capacity at 298.15 K (cal/mol K): 32.093
Atomization energy at 0 K (kcal/mol): -1757.3370719731
Atomization energy at 298.15 K (kcal/mol): -1768.0285703151
Atomization enthalpy at 298.15 K (kcal/mol): -1778.104482328
Atomization free energy at 298.15 K (kcal/mol): -1634.77389662