Molecule SMILES: C1N=C2OCOC3C1C23
Rotational constants A, B, C (GHz): 3.12765, 2.05139, 1.59706
Dipole moment mu (Debye): 3.3962
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 846.884
Zero-point vibrational energy (Hartree): 0.127143
Internal energy at 0 K (Hartree): -437.8411
Internal energy at 298.15 K (Hartree): -437.834915
Enthalpy at 298.15 K (Hartree): -437.833971
Free energy at 298.15 K (Hartree): -437.871427
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1597.348004842
Atomization energy at 298.15 K (kcal/mol): -1607.687470635
Atomization enthalpy at 298.15 K (kcal/mol): -1616.577390638
Atomization free energy at 298.15 K (kcal/mol): -1486.615884175