Molecule SMILES: CCC1CC(OC)C=C1
Rotational constants A, B, C (GHz): 4.73838, 0.77963, 0.71819
Dipole moment mu (Debye): 0.9857
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1683.8468
Zero-point vibrational energy (Hartree): 0.205225
Internal energy at 0 K (Hartree): -388.297417
Internal energy at 298.15 K (Hartree): -388.287485
Enthalpy at 298.15 K (Hartree): -388.286541
Free energy at 298.15 K (Hartree): -388.332919
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2167.94319356
Atomization energy at 298.15 K (kcal/mol): -2182.1525073561
Atomization enthalpy at 298.15 K (kcal/mol): -2195.193399394
Atomization free energy at 298.15 K (kcal/mol): -2014.2241963571