Molecule SMILES: N=C1OC(=O)C=CC=C1
Rotational constants A, B, C (GHz): 2.35601, 1.82047, 1.02695
Dipole moment mu (Debye): 3.9007
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0999
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1072.3765
Zero-point vibrational energy (Hartree): 0.102127
Internal energy at 0 K (Hartree): -436.728959
Internal energy at 298.15 K (Hartree): -436.721482
Enthalpy at 298.15 K (Hartree): -436.720537
Free energy at 298.15 K (Hartree): -436.762795
Heat capacity at 298.15 K (cal/mol K): 27.188
Atomization energy at 0 K (kcal/mol): -1527.321137987
Atomization energy at 298.15 K (kcal/mol): -1535.072756664
Atomization enthalpy at 298.15 K (kcal/mol): -1542.776057148
Atomization free energy at 298.15 K (kcal/mol): -1432.161908173