Molecule SMILES: COCc1ccccn1
Rotational constants A, B, C (GHz): 4.91011, 0.92889, 0.78886
Dipole moment mu (Debye): 0.9393
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1438.399
Zero-point vibrational energy (Hartree): 0.149089
Internal energy at 0 K (Hartree): -401.997626
Internal energy at 298.15 K (Hartree): -401.989272
Enthalpy at 298.15 K (Hartree): -401.988328
Free energy at 298.15 K (Hartree): -402.031656
Heat capacity at 298.15 K (cal/mol K): 30.16
Atomization energy at 0 K (kcal/mol): -1831.902711425
Atomization energy at 298.15 K (kcal/mol): -1842.6588431941
Atomization enthalpy at 298.15 K (kcal/mol): -1852.734755207
Atomization free energy at 298.15 K (kcal/mol): -1710.3793184851