Molecule SMILES: N=C1C=COC=CC1=O
Rotational constants A, B, C (GHz): 2.72234, 1.65453, 1.02909
Dipole moment mu (Debye): 5.2112
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1064.7041
Zero-point vibrational energy (Hartree): 0.102662
Internal energy at 0 K (Hartree): -436.698078
Internal energy at 298.15 K (Hartree): -436.69079
Enthalpy at 298.15 K (Hartree): -436.689846
Free energy at 298.15 K (Hartree): -436.731143
Heat capacity at 298.15 K (cal/mol K): 26.964
Atomization energy at 0 K (kcal/mol): -1507.9430325581
Atomization energy at 298.15 K (kcal/mol): -1515.813250436
Atomization enthalpy at 298.15 K (kcal/mol): -1523.517178429
Atomization free energy at 298.15 K (kcal/mol): -1412.299993305