Molecule SMILES: N=C1OC2OC3CC2C13
Rotational constants A, B, C (GHz): 3.61457, 1.72107, 1.54103
Dipole moment mu (Debye): 3.0455
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 881.0816
Zero-point vibrational energy (Hartree): 0.128009
Internal energy at 0 K (Hartree): -437.883561
Internal energy at 298.15 K (Hartree): -437.877658
Enthalpy at 298.15 K (Hartree): -437.876714
Free energy at 298.15 K (Hartree): -437.913715
Heat capacity at 298.15 K (cal/mol K): 24.9
Atomization energy at 0 K (kcal/mol): -1623.992664491
Atomization energy at 298.15 K (kcal/mol): -1634.509087822
Atomization enthalpy at 298.15 K (kcal/mol): -1643.399007825
Atomization free energy at 298.15 K (kcal/mol): -1513.151984767