Molecule SMILES: CC1(CC=O)CCC=C1
Rotational constants A, B, C (GHz): 3.08826, 1.0521, 0.98821
Dipole moment mu (Debye): 2.9202
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1305.3724
Zero-point vibrational energy (Hartree): 0.181449
Internal energy at 0 K (Hartree): -387.115928
Internal energy at 298.15 K (Hartree): -387.106584
Enthalpy at 298.15 K (Hartree): -387.10564
Free energy at 298.15 K (Hartree): -387.150869
Heat capacity at 298.15 K (cal/mol K): 34.676
Atomization energy at 0 K (kcal/mol): -2054.399832573
Atomization energy at 298.15 K (kcal/mol): -2067.2010161731
Atomization enthalpy at 298.15 K (kcal/mol): -2079.055916201
Atomization free energy at 298.15 K (kcal/mol): -1913.699764593