Molecule SMILES: CN=C1OC2C(O)C12O
Rotational constants A, B, C (GHz): 2.52885, 1.38132, 1.12275
Dipole moment mu (Debye): 0.8586
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1131.1322
Zero-point vibrational energy (Hartree): 0.121734
Internal energy at 0 K (Hartree): -474.966792
Internal energy at 298.15 K (Hartree): -474.957831
Enthalpy at 298.15 K (Hartree): -474.956887
Free energy at 298.15 K (Hartree): -475.00047
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1539.545013307
Atomization energy at 298.15 K (kcal/mol): -1548.1418866071
Atomization enthalpy at 298.15 K (kcal/mol): -1557.03180661
Atomization free energy at 298.15 K (kcal/mol): -1430.6596516271