Molecule SMILES: CCCC1(C)OC1CO
Rotational constants A, B, C (GHz): 2.45395, 0.88277, 0.72935
Dipole moment mu (Debye): 2.1299
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1666.3046
Zero-point vibrational energy (Hartree): 0.203034
Internal energy at 0 K (Hartree): -425.414526
Internal energy at 298.15 K (Hartree): -425.403521
Enthalpy at 298.15 K (Hartree): -425.402577
Free energy at 298.15 K (Hartree): -425.451584
Heat capacity at 298.15 K (cal/mol K): 39.52
Atomization energy at 0 K (kcal/mol): -2104.7542922781
Atomization energy at 298.15 K (kcal/mol): -2118.2896614081
Atomization enthalpy at 298.15 K (kcal/mol): -2131.3305534461
Atomization free energy at 298.15 K (kcal/mol): -1951.7556754071