Molecule SMILES: N=C1CC(CO1)C=O
Rotational constants A, B, C (GHz): 4.42932, 1.38677, 1.23108
Dipole moment mu (Debye): 2.2392
Isotropic polarizability alpha (Bohr^3): 63.07
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 972.1539
Zero-point vibrational energy (Hartree): 0.119137
Internal energy at 0 K (Hartree): -399.826346
Internal energy at 298.15 K (Hartree): -399.818919
Enthalpy at 298.15 K (Hartree): -399.817975
Free energy at 298.15 K (Hartree): -399.859041
Heat capacity at 298.15 K (cal/mol K): 26.277
Atomization energy at 0 K (kcal/mol): -1491.937788004
Atomization energy at 298.15 K (kcal/mol): -1500.608707366
Atomization enthalpy at 298.15 K (kcal/mol): -1508.906258873
Atomization free energy at 298.15 K (kcal/mol): -1391.818727054