Molecule SMILES: N=C1C=CC=COC1=O
Rotational constants A, B, C (GHz): 2.63464, 1.77974, 1.0622
Dipole moment mu (Debye): 3.9604
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0772
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 1042.9237
Zero-point vibrational energy (Hartree): 0.10264
Internal energy at 0 K (Hartree): -436.71896
Internal energy at 298.15 K (Hartree): -436.711713
Enthalpy at 298.15 K (Hartree): -436.710769
Free energy at 298.15 K (Hartree): -436.751535
Heat capacity at 298.15 K (cal/mol K): 26.93
Atomization energy at 0 K (kcal/mol): -1521.046675496
Atomization energy at 298.15 K (kcal/mol): -1528.942621243
Atomization enthalpy at 298.15 K (kcal/mol): -1536.646549236
Atomization free energy at 298.15 K (kcal/mol): -1425.096156833