Molecule SMILES: N=C1OC2CC12OC=O
Rotational constants A, B, C (GHz): 3.23179, 1.24112, 0.98424
Dipole moment mu (Debye): 3.9358
Isotropic polarizability alpha (Bohr^3): 64.6
HOMO energy (Hartree): -0.2813
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1139.5129
Zero-point vibrational energy (Hartree): 0.099218
Internal energy at 0 K (Hartree): -473.797546
Internal energy at 298.15 K (Hartree): -473.789666
Enthalpy at 298.15 K (Hartree): -473.788721
Free energy at 298.15 K (Hartree): -473.831067
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1433.6842450071
Atomization energy at 298.15 K (kcal/mol): -1441.1823500481
Atomization enthalpy at 298.15 K (kcal/mol): -1448.885650532
Atomization free energy at 298.15 K (kcal/mol): -1338.0713261861