Molecule SMILES: COCc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.40145, 1.07999, 0.8488
Dipole moment mu (Debye): 1.4606
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.1776
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1366.2441
Zero-point vibrational energy (Hartree): 0.160266
Internal energy at 0 K (Hartree): -419.225835
Internal energy at 298.15 K (Hartree): -419.216553
Enthalpy at 298.15 K (Hartree): -419.215609
Free energy at 298.15 K (Hartree): -419.260183
Heat capacity at 298.15 K (cal/mol K): 34.13
Atomization energy at 0 K (kcal/mol): -1826.1591215481
Atomization energy at 298.15 K (kcal/mol): -1837.2208502
Atomization enthalpy at 298.15 K (kcal/mol): -1847.889758218
Atomization free energy at 298.15 K (kcal/mol): -1697.8416886651