Molecule SMILES: CC1(CO)CC=CCO1
Rotational constants A, B, C (GHz): 2.96846, 1.27796, 1.13527
Dipole moment mu (Debye): 2.2372
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1172.221
Zero-point vibrational energy (Hartree): 0.18255
Internal energy at 0 K (Hartree): -424.233732
Internal energy at 298.15 K (Hartree): -424.224768
Enthalpy at 298.15 K (Hartree): -424.223824
Free energy at 298.15 K (Hartree): -424.266857
Heat capacity at 298.15 K (cal/mol K): 34.987
Atomization energy at 0 K (kcal/mol): -1991.647050046
Atomization energy at 298.15 K (kcal/mol): -2004.686059557
Atomization enthalpy at 298.15 K (kcal/mol): -2016.540959585
Atomization free energy at 298.15 K (kcal/mol): -1849.55140205