Molecule SMILES: C#CCC1COCO1
Rotational constants A, B, C (GHz): 5.76328, 1.20017, 1.05989
Dipole moment mu (Debye): 1.3286
Isotropic polarizability alpha (Bohr^3): 66.12
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1084.5598
Zero-point vibrational energy (Hartree): 0.129966
Internal energy at 0 K (Hartree): -383.700328
Internal energy at 298.15 K (Hartree): -383.692463
Enthalpy at 298.15 K (Hartree): -383.691519
Free energy at 298.15 K (Hartree): -383.733518
Heat capacity at 298.15 K (cal/mol K): 28.071
Atomization energy at 0 K (kcal/mol): -1561.4645301861
Atomization energy at 298.15 K (kcal/mol): -1570.749780859
Atomization enthalpy at 298.15 K (kcal/mol): -1579.6403283711
Atomization free energy at 298.15 K (kcal/mol): -1455.2787122241