Molecule SMILES: CC1(O)CCC=CCC1
Rotational constants A, B, C (GHz): 2.50667, 1.39592, 1.13633
Dipole moment mu (Debye): 1.3457
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1205.4967
Zero-point vibrational energy (Hartree): 0.206543
Internal energy at 0 K (Hartree): -388.310719
Internal energy at 298.15 K (Hartree): -388.301528
Enthalpy at 298.15 K (Hartree): -388.300584
Free energy at 298.15 K (Hartree): -388.343831
Heat capacity at 298.15 K (cal/mol K): 36.8
Atomization energy at 0 K (kcal/mol): -2176.2903182781
Atomization energy at 298.15 K (kcal/mol): -2190.964616243
Atomization enthalpy at 298.15 K (kcal/mol): -2204.005508281
Atomization free energy at 298.15 K (kcal/mol): -2021.071574565