Molecule SMILES: CC#CCC1CCOC1
Rotational constants A, B, C (GHz): 4.33209, 0.70581, 0.63186
Dipole moment mu (Debye): 1.5995
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1804.9363
Zero-point vibrational energy (Hartree): 0.182083
Internal energy at 0 K (Hartree): -387.075503
Internal energy at 298.15 K (Hartree): -387.065326
Enthalpy at 298.15 K (Hartree): -387.064382
Free energy at 298.15 K (Hartree): -387.113923
Heat capacity at 298.15 K (cal/mol K): 34.831
Atomization energy at 0 K (kcal/mol): -2029.0327812481
Atomization energy at 298.15 K (kcal/mol): -2041.3112498511
Atomization enthalpy at 298.15 K (kcal/mol): -2053.166149879
Atomization free energy at 298.15 K (kcal/mol): -1890.5158170791