Molecule SMILES: N=C1OC(CC=O)C=C1
Rotational constants A, B, C (GHz): 4.04161, 0.94472, 0.79882
Dipole moment mu (Debye): 2.2864
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0426
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1363.952
Zero-point vibrational energy (Hartree): 0.123806
Internal energy at 0 K (Hartree): -437.915673
Internal energy at 298.15 K (Hartree): -437.90745
Enthalpy at 298.15 K (Hartree): -437.906506
Free energy at 298.15 K (Hartree): -437.949806
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1644.1432334991
Atomization energy at 298.15 K (kcal/mol): -1653.20383595
Atomization enthalpy at 298.15 K (kcal/mol): -1662.093755953
Atomization free energy at 298.15 K (kcal/mol): -1535.7994120861