Molecule SMILES: CC1CCCC1(O)C=O
Rotational constants A, B, C (GHz): 2.00464, 1.52889, 1.25858
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1147.9891
Zero-point vibrational energy (Hartree): 0.181008
Internal energy at 0 K (Hartree): -424.254683
Internal energy at 298.15 K (Hartree): -424.244889
Enthalpy at 298.15 K (Hartree): -424.243945
Free energy at 298.15 K (Hartree): -424.289751
Heat capacity at 298.15 K (cal/mol K): 36.03
Atomization energy at 0 K (kcal/mol): -2004.7939911051
Atomization energy at 298.15 K (kcal/mol): -2017.3121681461
Atomization enthalpy at 298.15 K (kcal/mol): -2029.167068174
Atomization free energy at 298.15 K (kcal/mol): -1863.9175930961