Molecule SMILES: CCCC1OC1(C)C
Rotational constants A, B, C (GHz): 4.82608, 0.94529, 0.88284
Dipole moment mu (Debye): 1.6692
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3455
Electronic spatial extent r2 (Bohr^2): 1431.9678
Zero-point vibrational energy (Hartree): 0.197534
Internal energy at 0 K (Hartree): -350.207384
Internal energy at 298.15 K (Hartree): -350.197375
Enthalpy at 298.15 K (Hartree): -350.196431
Free energy at 298.15 K (Hartree): -350.242338
Heat capacity at 298.15 K (cal/mol K): 36.182
Atomization energy at 0 K (kcal/mol): -2015.294726711
Atomization energy at 298.15 K (kcal/mol): -2028.5665420611
Atomization enthalpy at 298.15 K (kcal/mol): -2041.015065603
Atomization free energy at 298.15 K (kcal/mol): -1870.3589729811