Molecule SMILES: CCC1OC(C)C=C1C
Rotational constants A, B, C (GHz): 1.88717, 1.47908, 0.92737
Dipole moment mu (Debye): 1.5428
Isotropic polarizability alpha (Bohr^3): 89.29
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1380.9502
Zero-point vibrational energy (Hartree): 0.204162
Internal energy at 0 K (Hartree): -388.317689
Internal energy at 298.15 K (Hartree): -388.307534
Enthalpy at 298.15 K (Hartree): -388.30659
Free energy at 298.15 K (Hartree): -388.352802
Heat capacity at 298.15 K (cal/mol K): 37.664
Atomization energy at 0 K (kcal/mol): -2180.664056008
Atomization energy at 298.15 K (kcal/mol): -2194.733435297
Atomization enthalpy at 298.15 K (kcal/mol): -2207.774327335
Atomization free energy at 298.15 K (kcal/mol): -2026.700957804