Molecule SMILES: CCC1(C)CCCCO1
Rotational constants A, B, C (GHz): 2.81021, 1.18282, 1.07035
Dipole moment mu (Debye): 1.1868
Isotropic polarizability alpha (Bohr^3): 88.48
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1314.4691
Zero-point vibrational energy (Hartree): 0.229754
Internal energy at 0 K (Hartree): -389.51671
Internal energy at 298.15 K (Hartree): -389.507096
Enthalpy at 298.15 K (Hartree): -389.506151
Free energy at 298.15 K (Hartree): -389.550395
Heat capacity at 298.15 K (cal/mol K): 38.056
Atomization energy at 0 K (kcal/mol): -2305.2089047831
Atomization energy at 298.15 K (kcal/mol): -2321.3948719291
Atomization enthalpy at 298.15 K (kcal/mol): -2335.621128468
Atomization free energy at 298.15 K (kcal/mol): -2136.9787619551