Molecule SMILES: N=C1OC2CC1OC2=O
Rotational constants A, B, C (GHz): 3.29102, 1.5168, 1.51489
Dipole moment mu (Debye): 3.8318
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 906.0488
Zero-point vibrational energy (Hartree): 0.103467
Internal energy at 0 K (Hartree): -473.864342
Internal energy at 298.15 K (Hartree): -473.858021
Enthalpy at 298.15 K (Hartree): -473.857077
Free energy at 298.15 K (Hartree): -473.895138
Heat capacity at 298.15 K (cal/mol K): 24.992
Atomization energy at 0 K (kcal/mol): -1475.5993361711
Atomization energy at 298.15 K (kcal/mol): -1484.0757277431
Atomization enthalpy at 298.15 K (kcal/mol): -1491.779655736
Atomization free energy at 298.15 K (kcal/mol): -1378.276455325