Molecule SMILES: CCCC(C)(CCC)O
Rotational constants A, B, C (GHz): 3.29988, 0.684, 0.65122
Dipole moment mu (Debye): 1.1702
Isotropic polarizability alpha (Bohr^3): 93.18
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1948.5767
Zero-point vibrational energy (Hartree): 0.249012
Internal energy at 0 K (Hartree): -390.711068
Internal energy at 298.15 K (Hartree): -390.69892
Enthalpy at 298.15 K (Hartree): -390.697976
Free energy at 298.15 K (Hartree): -390.748596
Heat capacity at 298.15 K (cal/mol K): 44.514
Atomization energy at 0 K (kcal/mol): -2426.8276790911
Atomization energy at 298.15 K (kcal/mol): -2443.2006439191
Atomization enthalpy at 298.15 K (kcal/mol): -2458.613519977
Atomization free energy at 298.15 K (kcal/mol): -2247.6380915781