Molecule SMILES: CCCC1(C)COC1=O
Rotational constants A, B, C (GHz): 2.50964, 1.0653, 0.97427
Dipole moment mu (Debye): 3.8679
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1368.9708
Zero-point vibrational energy (Hartree): 0.181279
Internal energy at 0 K (Hartree): -424.265646
Internal energy at 298.15 K (Hartree): -424.255759
Enthalpy at 298.15 K (Hartree): -424.254815
Free energy at 298.15 K (Hartree): -424.300787
Heat capacity at 298.15 K (cal/mol K): 35.711
Atomization energy at 0 K (kcal/mol): -2011.6733722721
Atomization energy at 298.15 K (kcal/mol): -2024.1331909761
Atomization enthalpy at 298.15 K (kcal/mol): -2035.9880910041
Atomization free energy at 298.15 K (kcal/mol): -1870.8427824201