Molecule SMILES: CC1(O)CCC=CC1O
Rotational constants A, B, C (GHz): 2.1118, 1.71956, 1.28152
Dipole moment mu (Debye): 0.6421
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1095.6657
Zero-point vibrational energy (Hartree): 0.181889
Internal energy at 0 K (Hartree): -424.243787
Internal energy at 298.15 K (Hartree): -424.234457
Enthalpy at 298.15 K (Hartree): -424.233513
Free energy at 298.15 K (Hartree): -424.276991
Heat capacity at 298.15 K (cal/mol K): 36.575
Atomization energy at 0 K (kcal/mol): -1997.9566530411
Atomization energy at 298.15 K (kcal/mol): -2010.7659942581
Atomization enthalpy at 298.15 K (kcal/mol): -2022.620894286
Atomization free energy at 298.15 K (kcal/mol): -1855.910578256