Molecule SMILES: CC1=CC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.83238, 1.62147, 1.13196
Dipole moment mu (Debye): 3.1181
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1089.7234
Zero-point vibrational energy (Hartree): 0.148848
Internal energy at 0 K (Hartree): -401.962262
Internal energy at 298.15 K (Hartree): -401.954389
Enthalpy at 298.15 K (Hartree): -401.953444
Free energy at 298.15 K (Hartree): -401.994617
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1809.7114831491
Atomization energy at 298.15 K (kcal/mol): -1820.7694467471
Atomization enthalpy at 298.15 K (kcal/mol): -1830.844731251
Atomization free energy at 298.15 K (kcal/mol): -1687.1370126341