Molecule SMILES: Cc1coc2c1CC=C2
Rotational constants A, B, C (GHz): 3.21096, 1.57992, 1.07291
Dipole moment mu (Debye): 1.2264
Isotropic polarizability alpha (Bohr^3): 82.63
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.1782
Electronic spatial extent r2 (Bohr^2): 1096.2705
Zero-point vibrational energy (Hartree): 0.137427
Internal energy at 0 K (Hartree): -384.729484
Internal energy at 298.15 K (Hartree): -384.722074
Enthalpy at 298.15 K (Hartree): -384.72113
Free energy at 298.15 K (Hartree): -384.761193
Heat capacity at 298.15 K (cal/mol K): 29
Atomization energy at 0 K (kcal/mol): -1812.5879844051
Atomization energy at 298.15 K (kcal/mol): -1823.048559435
Atomization enthalpy at 298.15 K (kcal/mol): -1832.531475443
Atomization free energy at 298.15 K (kcal/mol): -1696.601730881