Molecule SMILES: C1OC11C2C3CCC1C23
Rotational constants A, B, C (GHz): 3.15172, 1.62884, 1.44919
Dipole moment mu (Debye): 1.9508
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 972.6316
Zero-point vibrational energy (Hartree): 0.161349
Internal energy at 0 K (Hartree): -385.848143
Internal energy at 298.15 K (Hartree): -385.841273
Enthalpy at 298.15 K (Hartree): -385.840329
Free energy at 298.15 K (Hartree): -385.879175
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1886.704954922
Atomization energy at 298.15 K (kcal/mol): -1899.2814903001
Atomization enthalpy at 298.15 K (kcal/mol): -1909.950398318
Atomization free energy at 298.15 K (kcal/mol): -1756.922916033