Molecule SMILES: N=C1OC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.88719, 1.84274, 1.31022
Dipole moment mu (Debye): 3.5112
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 951.4607
Zero-point vibrational energy (Hartree): 0.126024
Internal energy at 0 K (Hartree): -437.859335
Internal energy at 298.15 K (Hartree): -437.85248
Enthalpy at 298.15 K (Hartree): -437.851536
Free energy at 298.15 K (Hartree): -437.890696
Heat capacity at 298.15 K (cal/mol K): 27.256
Atomization energy at 0 K (kcal/mol): -1608.790631457
Atomization energy at 298.15 K (kcal/mol): -1618.7096662201
Atomization enthalpy at 298.15 K (kcal/mol): -1627.599586223
Atomization free energy at 298.15 K (kcal/mol): -1498.707355096