Molecule SMILES: CC1=CC2OC2C1=NO
Rotational constants A, B, C (GHz): 2.84764, 1.51388, 1.06288
Dipole moment mu (Debye): 2.0234
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1884
Electronic spatial extent r2 (Bohr^2): 1097.0041
Zero-point vibrational energy (Hartree): 0.123738
Internal energy at 0 K (Hartree): -437.832323
Internal energy at 298.15 K (Hartree): -437.82442
Enthalpy at 298.15 K (Hartree): -437.823475
Free energy at 298.15 K (Hartree): -437.864568
Heat capacity at 298.15 K (cal/mol K): 30.377
Atomization energy at 0 K (kcal/mol): -1591.8403583491
Atomization energy at 298.15 K (kcal/mol): -1601.10176368
Atomization enthalpy at 298.15 K (kcal/mol): -1609.991056174
Atomization free energy at 298.15 K (kcal/mol): -1482.3117999441