Molecule SMILES: CCc1[nH]cc(n1)OC
Rotational constants A, B, C (GHz): 3.03832, 1.09554, 0.84158
Dipole moment mu (Debye): 2.5419
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.1871
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1397.9414
Zero-point vibrational energy (Hartree): 0.159635
Internal energy at 0 K (Hartree): -419.248177
Internal energy at 298.15 K (Hartree): -419.23875
Enthalpy at 298.15 K (Hartree): -419.237806
Free energy at 298.15 K (Hartree): -419.283683
Heat capacity at 298.15 K (cal/mol K): 33.639
Atomization energy at 0 K (kcal/mol): -1840.178927626
Atomization energy at 298.15 K (kcal/mol): -1851.149667473
Atomization enthalpy at 298.15 K (kcal/mol): -1861.818575491
Atomization free energy at 298.15 K (kcal/mol): -1712.588150165