Molecule SMILES: CC1CCC(C)(O)CC1
Rotational constants A, B, C (GHz): 3.04168, 1.09995, 1.00262
Dipole moment mu (Debye): 1.2889
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1361.4682
Zero-point vibrational energy (Hartree): 0.229225
Internal energy at 0 K (Hartree): -389.529674
Internal energy at 298.15 K (Hartree): -389.51992
Enthalpy at 298.15 K (Hartree): -389.518976
Free energy at 298.15 K (Hartree): -389.563204
Heat capacity at 298.15 K (cal/mol K): 39.129
Atomization energy at 0 K (kcal/mol): -2313.3439314591
Atomization energy at 298.15 K (kcal/mol): -2329.4420473451
Atomization enthalpy at 298.15 K (kcal/mol): -2343.668931393
Atomization free energy at 298.15 K (kcal/mol): -2145.0165247361