Molecule SMILES: CC#CCC1(CCC1)O
Rotational constants A, B, C (GHz): 3.60839, 0.82042, 0.79076
Dipole moment mu (Debye): 1.6594
Isotropic polarizability alpha (Bohr^3): 87.49
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1581.4949
Zero-point vibrational energy (Hartree): 0.180508
Internal energy at 0 K (Hartree): -387.06353
Internal energy at 298.15 K (Hartree): -387.053333
Enthalpy at 298.15 K (Hartree): -387.052389
Free energy at 298.15 K (Hartree): -387.099935
Heat capacity at 298.15 K (cal/mol K): 37.046
Atomization energy at 0 K (kcal/mol): -2021.5196159911
Atomization energy at 298.15 K (kcal/mol): -2033.7855344141
Atomization enthalpy at 298.15 K (kcal/mol): -2045.640434442
Atomization free energy at 298.15 K (kcal/mol): -1881.7382211871