Molecule SMILES: CCC1(C)C(C)CC1O
Rotational constants A, B, C (GHz): 1.83412, 1.43898, 1.13943
Dipole moment mu (Debye): 1.4528
Isotropic polarizability alpha (Bohr^3): 88.13
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1294.3659
Zero-point vibrational energy (Hartree): 0.227322
Internal energy at 0 K (Hartree): -389.49154
Internal energy at 298.15 K (Hartree): -389.480898
Enthalpy at 298.15 K (Hartree): -389.479954
Free energy at 298.15 K (Hartree): -389.526144
Heat capacity at 298.15 K (cal/mol K): 41.038
Atomization energy at 0 K (kcal/mol): -2289.4145032531
Atomization energy at 298.15 K (kcal/mol): -2304.9553911471
Atomization enthalpy at 298.15 K (kcal/mol): -2319.182275195
Atomization free energy at 298.15 K (kcal/mol): -2121.7610411961