Molecule SMILES: N=C1OCC2OC1C2=O
Rotational constants A, B, C (GHz): 2.60158, 1.73458, 1.45948
Dipole moment mu (Debye): 3.0451
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 917.5788
Zero-point vibrational energy (Hartree): 0.101651
Internal energy at 0 K (Hartree): -473.814666
Internal energy at 298.15 K (Hartree): -473.807701
Enthalpy at 298.15 K (Hartree): -473.806757
Free energy at 298.15 K (Hartree): -473.84636
Heat capacity at 298.15 K (cal/mol K): 26.251
Atomization energy at 0 K (kcal/mol): -1444.427199087
Atomization energy at 298.15 K (kcal/mol): -1452.499474863
Atomization enthalpy at 298.15 K (kcal/mol): -1460.203402856
Atomization free energy at 298.15 K (kcal/mol): -1347.667821323