Molecule SMILES: CCC1(C)OCC=C1
Rotational constants A, B, C (GHz): 3.39966, 1.61746, 1.5
Dipole moment mu (Debye): 1.3546
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 978.5952
Zero-point vibrational energy (Hartree): 0.17606
Internal energy at 0 K (Hartree): -349.018527
Internal energy at 298.15 K (Hartree): -349.009946
Enthalpy at 298.15 K (Hartree): -349.009002
Free energy at 298.15 K (Hartree): -349.051427
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1897.127879412
Atomization energy at 298.15 K (kcal/mol): -1909.5186721261
Atomization enthalpy at 298.15 K (kcal/mol): -1920.781203658
Atomization free energy at 298.15 K (kcal/mol): -1764.274183968