Molecule SMILES: CCC1(C)C2OC2C1C
Rotational constants A, B, C (GHz): 2.19425, 1.36827, 1.29621
Dipole moment mu (Debye): 1.7031
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1198.2367
Zero-point vibrational energy (Hartree): 0.203902
Internal energy at 0 K (Hartree): -388.26312
Internal energy at 298.15 K (Hartree): -388.253329
Enthalpy at 298.15 K (Hartree): -388.252385
Free energy at 298.15 K (Hartree): -388.297218
Heat capacity at 298.15 K (cal/mol K): 37.554
Atomization energy at 0 K (kcal/mol): -2146.4215173871
Atomization energy at 298.15 K (kcal/mol): -2160.7193099521
Atomization enthalpy at 298.15 K (kcal/mol): -2173.76020199
Atomization free energy at 298.15 K (kcal/mol): -1991.821497548