Molecule SMILES: CC#CCOCC1CN1
Rotational constants A, B, C (GHz): 5.76974, 0.51678, 0.48921
Dipole moment mu (Debye): 2.3244
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2260.5208
Zero-point vibrational energy (Hartree): 0.168645
Internal energy at 0 K (Hartree): -403.078049
Internal energy at 298.15 K (Hartree): -403.067444
Enthalpy at 298.15 K (Hartree): -403.0665
Free energy at 298.15 K (Hartree): -403.116542
Heat capacity at 298.15 K (cal/mol K): 35.684
Atomization energy at 0 K (kcal/mol): -1882.0262478181
Atomization energy at 298.15 K (kcal/mol): -1893.1469623161
Atomization enthalpy at 298.15 K (kcal/mol): -1904.408866339
Atomization free energy at 298.15 K (kcal/mol): -1749.932465773