Molecule SMILES: CN=C1OCOC2CC12
Rotational constants A, B, C (GHz): 3.26223, 1.36518, 1.04812
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1154.5668
Zero-point vibrational energy (Hartree): 0.148388
Internal energy at 0 K (Hartree): -439.074093
Internal energy at 298.15 K (Hartree): -439.065935
Enthalpy at 298.15 K (Hartree): -439.064991
Free energy at 298.15 K (Hartree): -439.10728
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1743.210589365
Atomization energy at 298.15 K (kcal/mol): -1754.089085389
Atomization enthalpy at 298.15 K (kcal/mol): -1764.164997402
Atomization free energy at 298.15 K (kcal/mol): -1620.902182666