Molecule SMILES: C1C=Cc2c(non2)O1
Rotational constants A, B, C (GHz): 3.77018, 1.68205, 1.17394
Dipole moment mu (Debye): 5.4758
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 947.414
Zero-point vibrational energy (Hartree): 0.091276
Internal energy at 0 K (Hartree): -452.706242
Internal energy at 298.15 K (Hartree): -452.699887
Enthalpy at 298.15 K (Hartree): -452.698943
Free energy at 298.15 K (Hartree): -452.737529
Heat capacity at 298.15 K (cal/mol K): 24.052
Atomization energy at 0 K (kcal/mol): -1364.46184469
Atomization energy at 298.15 K (kcal/mol): -1372.028348212
Atomization enthalpy at 298.15 K (kcal/mol): -1379.1392802
Atomization free energy at 298.15 K (kcal/mol): -1274.080468402