Molecule SMILES: CC1C=CC(O)C1=NO
Rotational constants A, B, C (GHz): 2.15204, 1.58414, 1.08038
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1152.7298
Zero-point vibrational energy (Hartree): 0.146558
Internal energy at 0 K (Hartree): -439.049312
Internal energy at 298.15 K (Hartree): -439.040264
Enthalpy at 298.15 K (Hartree): -439.039319
Free energy at 298.15 K (Hartree): -439.08301
Heat capacity at 298.15 K (cal/mol K): 33.952
Atomization energy at 0 K (kcal/mol): -1727.6602888361
Atomization energy at 298.15 K (kcal/mol): -1737.98030185
Atomization enthalpy at 298.15 K (kcal/mol): -1748.055586354
Atomization free energy at 298.15 K (kcal/mol): -1605.6725392361