Molecule SMILES: CC(CO)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.87154, 0.93305, 0.91613
Dipole moment mu (Debye): 2.2913
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1336.3111
Zero-point vibrational energy (Hartree): 0.147292
Internal energy at 0 K (Hartree): -439.080295
Internal energy at 298.15 K (Hartree): -439.071299
Enthalpy at 298.15 K (Hartree): -439.070355
Free energy at 298.15 K (Hartree): -439.114781
Heat capacity at 298.15 K (cal/mol K): 32.267
Atomization energy at 0 K (kcal/mol): -1747.1024001831
Atomization energy at 298.15 K (kcal/mol): -1757.4550436651
Atomization enthalpy at 298.15 K (kcal/mol): -1767.530955678
Atomization free energy at 298.15 K (kcal/mol): -1625.609127675