Molecule SMILES: CCC(C)(CC)O
Rotational constants A, B, C (GHz): 4.35126, 1.60871, 1.57457
Dipole moment mu (Debye): 1.3308
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 941.358
Zero-point vibrational energy (Hartree): 0.192392
Internal energy at 0 K (Hartree): -312.134532
Internal energy at 298.15 K (Hartree): -312.125143
Enthalpy at 298.15 K (Hartree): -312.124199
Free energy at 298.15 K (Hartree): -312.167545
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -1873.427491991
Atomization energy at 298.15 K (kcal/mol): -1886.199182668
Atomization enthalpy at 298.15 K (kcal/mol): -1898.055337714
Atomization free energy at 298.15 K (kcal/mol): -1736.4008616971