Molecule SMILES: OC12C3C1C1C3CC=C21
Rotational constants A, B, C (GHz): 3.34808, 1.85078, 1.5438
Dipole moment mu (Debye): 1.6326
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 885.1449
Zero-point vibrational energy (Hartree): 0.136216
Internal energy at 0 K (Hartree): -384.559851
Internal energy at 298.15 K (Hartree): -384.553284
Enthalpy at 298.15 K (Hartree): -384.55234
Free energy at 298.15 K (Hartree): -384.59017
Heat capacity at 298.15 K (cal/mol K): 28.219
Atomization energy at 0 K (kcal/mol): -1706.141750208
Atomization energy at 298.15 K (kcal/mol): -1717.1313153251
Atomization enthalpy at 298.15 K (kcal/mol): -1726.614231333
Atomization free energy at 298.15 K (kcal/mol): -1589.283259174