Molecule SMILES: CCC1(C)C2OC1C2C
Rotational constants A, B, C (GHz): 2.73553, 1.3131, 1.06198
Dipole moment mu (Debye): 1.8877
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1262.073
Zero-point vibrational energy (Hartree): 0.204006
Internal energy at 0 K (Hartree): -388.217672
Internal energy at 298.15 K (Hartree): -388.207925
Enthalpy at 298.15 K (Hartree): -388.206981
Free energy at 298.15 K (Hartree): -388.252115
Heat capacity at 298.15 K (cal/mol K): 37.188
Atomization energy at 0 K (kcal/mol): -2117.902488355
Atomization energy at 298.15 K (kcal/mol): -2132.2278913161
Atomization enthalpy at 298.15 K (kcal/mol): -2145.268783354
Atomization free energy at 298.15 K (kcal/mol): -1963.5189591211