Molecule SMILES: CC1C=CC(=NO)C1O
Rotational constants A, B, C (GHz): 2.77985, 1.30463, 0.99767
Dipole moment mu (Debye): 1.1929
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1202.9864
Zero-point vibrational energy (Hartree): 0.147014
Internal energy at 0 K (Hartree): -439.058356
Internal energy at 298.15 K (Hartree): -439.04937
Enthalpy at 298.15 K (Hartree): -439.048426
Free energy at 298.15 K (Hartree): -439.09207
Heat capacity at 298.15 K (cal/mol K): 33.694
Atomization energy at 0 K (kcal/mol): -1733.335480232
Atomization energy at 298.15 K (kcal/mol): -1743.6943988041
Atomization enthalpy at 298.15 K (kcal/mol): -1753.7703108171
Atomization free energy at 298.15 K (kcal/mol): -1611.357770776