Molecule SMILES: N=C1OC2C3COC3C12
Rotational constants A, B, C (GHz): 3.13914, 1.70022, 1.5428
Dipole moment mu (Debye): 3.7377
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 901.769
Zero-point vibrational energy (Hartree): 0.125945
Internal energy at 0 K (Hartree): -437.830365
Internal energy at 298.15 K (Hartree): -437.823762
Enthalpy at 298.15 K (Hartree): -437.822818
Free energy at 298.15 K (Hartree): -437.861451
Heat capacity at 298.15 K (cal/mol K): 26.253
Atomization energy at 0 K (kcal/mol): -1590.611695727
Atomization energy at 298.15 K (kcal/mol): -1600.6888627581
Atomization enthalpy at 298.15 K (kcal/mol): -1609.578782761
Atomization free energy at 298.15 K (kcal/mol): -1480.355854391