Molecule SMILES: C1CC(=NO)C=CC=C1
Rotational constants A, B, C (GHz): 3.21216, 1.21759, 0.92484
Dipole moment mu (Debye): 0.7409
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0547
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 1244.759
Zero-point vibrational energy (Hartree): 0.149406
Internal energy at 0 K (Hartree): -401.929289
Internal energy at 298.15 K (Hartree): -401.921252
Enthalpy at 298.15 K (Hartree): -401.920308
Free energy at 298.15 K (Hartree): -401.961997
Heat capacity at 298.15 K (cal/mol K): 31.207
Atomization energy at 0 K (kcal/mol): -1789.020628892
Atomization energy at 298.15 K (kcal/mol): -1799.975681014
Atomization enthalpy at 298.15 K (kcal/mol): -1810.0515930269
Atomization free energy at 298.15 K (kcal/mol): -1666.667669054