Molecule SMILES: CC1(C)C(O)CCC1O
Rotational constants A, B, C (GHz): 2.14704, 1.56002, 1.15926
Dipole moment mu (Debye): 2.6162
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1176.4397
Zero-point vibrational energy (Hartree): 0.204705
Internal energy at 0 K (Hartree): -425.440864
Internal energy at 298.15 K (Hartree): -425.430619
Enthalpy at 298.15 K (Hartree): -425.429675
Free energy at 298.15 K (Hartree): -425.47515
Heat capacity at 298.15 K (cal/mol K): 39.201
Atomization energy at 0 K (kcal/mol): -2121.28162432
Atomization energy at 298.15 K (kcal/mol): -2135.29390029
Atomization enthalpy at 298.15 K (kcal/mol): -2148.334792328
Atomization free energy at 298.15 K (kcal/mol): -1966.543552501