Molecule SMILES: CCC1(C)C2OCC12C
Rotational constants A, B, C (GHz): 2.29074, 1.49363, 1.11647
Dipole moment mu (Debye): 1.7615
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1226.8117
Zero-point vibrational energy (Hartree): 0.203895
Internal energy at 0 K (Hartree): -388.256371
Internal energy at 298.15 K (Hartree): -388.246373
Enthalpy at 298.15 K (Hartree): -388.245429
Free energy at 298.15 K (Hartree): -388.291074
Heat capacity at 298.15 K (cal/mol K): 37.741
Atomization energy at 0 K (kcal/mol): -2142.1864591461
Atomization energy at 298.15 K (kcal/mol): -2156.3543573481
Atomization enthalpy at 298.15 K (kcal/mol): -2169.395249386
Atomization free energy at 298.15 K (kcal/mol): -1987.966082252