Molecule SMILES: CC1(CC(=O)CCO1)C
Rotational constants A, B, C (GHz): 2.47904, 1.42029, 1.17119
Dipole moment mu (Debye): 1.8676
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1157.9519
Zero-point vibrational energy (Hartree): 0.181749
Internal energy at 0 K (Hartree): -424.265156
Internal energy at 298.15 K (Hartree): -424.256093
Enthalpy at 298.15 K (Hartree): -424.255149
Free energy at 298.15 K (Hartree): -424.298504
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -2011.3658928621
Atomization energy at 298.15 K (kcal/mol): -2024.3427789821
Atomization enthalpy at 298.15 K (kcal/mol): -2036.1976790101
Atomization free energy at 298.15 K (kcal/mol): -1869.410179373