Molecule SMILES: CC1=CCC(O)CCC1
Rotational constants A, B, C (GHz): 2.88442, 1.12823, 0.87536
Dipole moment mu (Debye): 1.2592
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1393.4008
Zero-point vibrational energy (Hartree): 0.206694
Internal energy at 0 K (Hartree): -388.312051
Internal energy at 298.15 K (Hartree): -388.302709
Enthalpy at 298.15 K (Hartree): -388.301764
Free energy at 298.15 K (Hartree): -388.345714
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -2177.126160266
Atomization energy at 298.15 K (kcal/mol): -2191.7057043721
Atomization enthalpy at 298.15 K (kcal/mol): -2204.745968901
Atomization free energy at 298.15 K (kcal/mol): -2022.253174012