Molecule SMILES: CCCC1OC1(C)CO
Rotational constants A, B, C (GHz): 4.38977, 0.68906, 0.65218
Dipole moment mu (Debye): 2.0088
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3394
Electronic spatial extent r2 (Bohr^2): 1827.4012
Zero-point vibrational energy (Hartree): 0.203112
Internal energy at 0 K (Hartree): -425.417726
Internal energy at 298.15 K (Hartree): -425.406802
Enthalpy at 298.15 K (Hartree): -425.405858
Free energy at 298.15 K (Hartree): -425.454325
Heat capacity at 298.15 K (cal/mol K): 39.391
Atomization energy at 0 K (kcal/mol): -2106.7623210781
Atomization energy at 298.15 K (kcal/mol): -2120.3485184371
Atomization enthalpy at 298.15 K (kcal/mol): -2133.3894104751
Atomization free energy at 298.15 K (kcal/mol): -1953.475677576