Molecule SMILES: CC1=CC2OC1C2=NO
Rotational constants A, B, C (GHz): 3.21792, 1.21302, 1.11531
Dipole moment mu (Debye): 1.9133
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1144.0102
Zero-point vibrational energy (Hartree): 0.123002
Internal energy at 0 K (Hartree): -437.786126
Internal energy at 298.15 K (Hartree): -437.778085
Enthalpy at 298.15 K (Hartree): -437.77714
Free energy at 298.15 K (Hartree): -437.818737
Heat capacity at 298.15 K (cal/mol K): 30.506
Atomization energy at 0 K (kcal/mol): -1562.8513250761
Atomization energy at 298.15 K (kcal/mol): -1572.026134165
Atomization enthalpy at 298.15 K (kcal/mol): -1580.915426659
Atomization free energy at 298.15 K (kcal/mol): -1453.552434965