Molecule SMILES: CCCC(C)(C)O
Rotational constants A, B, C (GHz): 4.25341, 1.42238, 1.38683
Dipole moment mu (Debye): 1.2727
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1028.318
Zero-point vibrational energy (Hartree): 0.192
Internal energy at 0 K (Hartree): -312.136049
Internal energy at 298.15 K (Hartree): -312.126599
Enthalpy at 298.15 K (Hartree): -312.125655
Free energy at 298.15 K (Hartree): -312.169395
Heat capacity at 298.15 K (cal/mol K): 34.823
Atomization energy at 0 K (kcal/mol): -1874.3794231441
Atomization energy at 298.15 K (kcal/mol): -1887.1128357721
Atomization enthalpy at 298.15 K (kcal/mol): -1898.968990818
Atomization free energy at 298.15 K (kcal/mol): -1737.5617533471