Molecule SMILES: CCC1C2OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.65283, 1.42773, 1.1321
Dipole moment mu (Debye): 1.6645
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 1184.0549
Zero-point vibrational energy (Hartree): 0.181613
Internal energy at 0 K (Hartree): -387.054671
Internal energy at 298.15 K (Hartree): -387.045961
Enthalpy at 298.15 K (Hartree): -387.045017
Free energy at 298.15 K (Hartree): -387.087687
Heat capacity at 298.15 K (cal/mol K): 34.286
Atomization energy at 0 K (kcal/mol): -2015.96051376
Atomization energy at 298.15 K (kcal/mol): -2029.159538066
Atomization enthalpy at 298.15 K (kcal/mol): -2041.014438094
Atomization free energy at 298.15 K (kcal/mol): -1874.0524909551