Molecule SMILES: C#CCOCC1CC1
Rotational constants A, B, C (GHz): 7.73828, 0.78398, 0.74326
Dipole moment mu (Debye): 1.2079
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1514.8432
Zero-point vibrational energy (Hartree): 0.151456
Internal energy at 0 K (Hartree): -347.738397
Internal energy at 298.15 K (Hartree): -347.729465
Enthalpy at 298.15 K (Hartree): -347.728521
Free energy at 298.15 K (Hartree): -347.772922
Heat capacity at 298.15 K (cal/mol K): 31.679
Atomization energy at 0 K (kcal/mol): -1721.6864031561
Atomization energy at 298.15 K (kcal/mol): -1732.079834723
Atomization enthalpy at 298.15 K (kcal/mol): -1742.156374245
Atomization free energy at 298.15 K (kcal/mol): -1603.223371609