Molecule SMILES: C#CCCC1(COC1)O
Rotational constants A, B, C (GHz): 3.6255, 0.82201, 0.76685
Dipole moment mu (Debye): 1.1957
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1515.8163
Zero-point vibrational energy (Hartree): 0.156518
Internal energy at 0 K (Hartree): -422.967051
Internal energy at 298.15 K (Hartree): -422.957422
Enthalpy at 298.15 K (Hartree): -422.956478
Free energy at 298.15 K (Hartree): -423.002089
Heat capacity at 298.15 K (cal/mol K): 35.312
Atomization energy at 0 K (kcal/mol): -1824.6449423311
Atomization energy at 298.15 K (kcal/mol): -1835.4895528691
Atomization enthalpy at 298.15 K (kcal/mol): -1846.158460887
Atomization free energy at 298.15 K (kcal/mol): -1697.120680824