Molecule SMILES: N=C1OC2OCC3C2C13
Rotational constants A, B, C (GHz): 3.13763, 1.77959, 1.55353
Dipole moment mu (Debye): 2.9107
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 886.626
Zero-point vibrational energy (Hartree): 0.127852
Internal energy at 0 K (Hartree): -437.89846
Internal energy at 298.15 K (Hartree): -437.892178
Enthalpy at 298.15 K (Hartree): -437.891234
Free energy at 298.15 K (Hartree): -437.929196
Heat capacity at 298.15 K (cal/mol K): 25.476
Atomization energy at 0 K (kcal/mol): -1633.341921082
Atomization energy at 298.15 K (kcal/mol): -1643.620518502
Atomization enthalpy at 298.15 K (kcal/mol): -1652.510438505
Atomization free energy at 298.15 K (kcal/mol): -1522.866451596