Molecule SMILES: CCC1(C)OC1C1CO1
Rotational constants A, B, C (GHz): 2.76524, 1.17232, 0.96137
Dipole moment mu (Debye): 1.8889
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1321.4067
Zero-point vibrational energy (Hartree): 0.180056
Internal energy at 0 K (Hartree): -424.191272
Internal energy at 298.15 K (Hartree): -424.181438
Enthalpy at 298.15 K (Hartree): -424.180494
Free energy at 298.15 K (Hartree): -424.226381
Heat capacity at 298.15 K (cal/mol K): 35.897
Atomization energy at 0 K (kcal/mol): -1965.0030179061
Atomization energy at 298.15 K (kcal/mol): -1977.4960945871
Atomization enthalpy at 298.15 K (kcal/mol): -1989.3509946151
Atomization free energy at 298.15 K (kcal/mol): -1824.152347766