Molecule SMILES: COCc1ccno1
Rotational constants A, B, C (GHz): 7.47326, 1.12146, 0.98726
Dipole moment mu (Debye): 3.1795
Isotropic polarizability alpha (Bohr^3): 64.03
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1141.2734
Zero-point vibrational energy (Hartree): 0.118523
Internal energy at 0 K (Hartree): -399.778965
Internal energy at 298.15 K (Hartree): -399.771278
Enthalpy at 298.15 K (Hartree): -399.770334
Free energy at 298.15 K (Hartree): -399.812418
Heat capacity at 298.15 K (cal/mol K): 26.275
Atomization energy at 0 K (kcal/mol): -1462.2057840751
Atomization energy at 298.15 K (kcal/mol): -1470.713551097
Atomization enthalpy at 298.15 K (kcal/mol): -1479.011102604
Atomization free energy at 298.15 K (kcal/mol): -1362.5623749471