Molecule SMILES: CCC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 4.3726, 0.91066, 0.8331
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1494.8494
Zero-point vibrational energy (Hartree): 0.206151
Internal energy at 0 K (Hartree): -388.291646
Internal energy at 298.15 K (Hartree): -388.282347
Enthalpy at 298.15 K (Hartree): -388.281403
Free energy at 298.15 K (Hartree): -388.326652
Heat capacity at 298.15 K (cal/mol K): 35.278
Atomization energy at 0 K (kcal/mol): -2164.3218391211
Atomization energy at 298.15 K (kcal/mol): -2178.9283661141
Atomization enthalpy at 298.15 K (kcal/mol): -2191.969258152
Atomization free energy at 298.15 K (kcal/mol): -2010.2915974541