Molecule SMILES: N=C1CC=C(CO1)C=O
Rotational constants A, B, C (GHz): 4.36574, 1.03753, 0.86761
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1270.3664
Zero-point vibrational energy (Hartree): 0.124518
Internal energy at 0 K (Hartree): -437.916383
Internal energy at 298.15 K (Hartree): -437.908261
Enthalpy at 298.15 K (Hartree): -437.907316
Free energy at 298.15 K (Hartree): -437.949992
Heat capacity at 298.15 K (cal/mol K): 29.337
Atomization energy at 0 K (kcal/mol): -1644.588764889
Atomization energy at 298.15 K (kcal/mol): -1653.712745749
Atomization enthalpy at 298.15 K (kcal/mol): -1662.602038243
Atomization free energy at 298.15 K (kcal/mol): -1535.91612876