Molecule SMILES: CC1(C)C=CCC1O
Rotational constants A, B, C (GHz): 2.57997, 2.13857, 1.67042
Dipole moment mu (Debye): 1.4241
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 904.7663
Zero-point vibrational energy (Hartree): 0.176613
Internal energy at 0 K (Hartree): -349.020407
Internal energy at 298.15 K (Hartree): -349.012025
Enthalpy at 298.15 K (Hartree): -349.011081
Free energy at 298.15 K (Hartree): -349.052426
Heat capacity at 298.15 K (cal/mol K): 32.907
Atomization energy at 0 K (kcal/mol): -1898.307596332
Atomization energy at 298.15 K (kcal/mol): -1910.8232633371
Atomization enthalpy at 298.15 K (kcal/mol): -1922.085794869
Atomization free energy at 298.15 K (kcal/mol): -1764.9010654591