Molecule SMILES: CC(C)(C)CCC1CO1
Rotational constants A, B, C (GHz): 3.38778, 0.71442, 0.7003
Dipole moment mu (Debye): 1.6837
Isotropic polarizability alpha (Bohr^3): 89.61
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1787.7979
Zero-point vibrational energy (Hartree): 0.226351
Internal energy at 0 K (Hartree): -389.481758
Internal energy at 298.15 K (Hartree): -389.470838
Enthalpy at 298.15 K (Hartree): -389.469894
Free energy at 298.15 K (Hartree): -389.518211
Heat capacity at 298.15 K (cal/mol K): 40.62
Atomization energy at 0 K (kcal/mol): -2283.2762102151
Atomization energy at 298.15 K (kcal/mol): -2298.6426506071
Atomization enthalpy at 298.15 K (kcal/mol): -2312.869534655
Atomization free energy at 298.15 K (kcal/mol): -2116.7830122991