Molecule SMILES: CCC1C=CCOC1C
Rotational constants A, B, C (GHz): 2.08323, 1.4961, 1.01332
Dipole moment mu (Debye): 0.986
Isotropic polarizability alpha (Bohr^3): 87.79
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1291.0477
Zero-point vibrational energy (Hartree): 0.206115
Internal energy at 0 K (Hartree): -388.30601
Internal energy at 298.15 K (Hartree): -388.296605
Enthalpy at 298.15 K (Hartree): -388.295661
Free energy at 298.15 K (Hartree): -388.339976
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -2173.3353783971
Atomization energy at 298.15 K (kcal/mol): -2187.8753894361
Atomization enthalpy at 298.15 K (kcal/mol): -2200.916281474
Atomization free energy at 298.15 K (kcal/mol): -2018.6525273701