Molecule SMILES: N=C1OCOC2CC12
Rotational constants A, B, C (GHz): 3.36556, 2.38805, 1.55999
Dipole moment mu (Debye): 2.0712
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 795.2007
Zero-point vibrational energy (Hartree): 0.120992
Internal energy at 0 K (Hartree): -399.791085
Internal energy at 298.15 K (Hartree): -399.784665
Enthalpy at 298.15 K (Hartree): -399.783721
Free energy at 298.15 K (Hartree): -399.821805
Heat capacity at 298.15 K (cal/mol K): 24.763
Atomization energy at 0 K (kcal/mol): -1469.811193155
Atomization energy at 298.15 K (kcal/mol): -1479.11401408
Atomization enthalpy at 298.15 K (kcal/mol): -1487.411565587
Atomization free energy at 298.15 K (kcal/mol): -1368.45280193