Molecule SMILES: CCC1(C)OCC=C1C
Rotational constants A, B, C (GHz): 2.13287, 1.46504, 1.15696
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 87.83
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1235.2673
Zero-point vibrational energy (Hartree): 0.20384
Internal energy at 0 K (Hartree): -388.314041
Internal energy at 298.15 K (Hartree): -388.303836
Enthalpy at 298.15 K (Hartree): -388.302892
Free energy at 298.15 K (Hartree): -388.348872
Heat capacity at 298.15 K (cal/mol K): 38.136
Atomization energy at 0 K (kcal/mol): -2178.374903176
Atomization energy at 298.15 K (kcal/mol): -2192.412907015
Atomization enthalpy at 298.15 K (kcal/mol): -2205.453799053
Atomization free energy at 298.15 K (kcal/mol): -2024.234847434