Molecule SMILES: C#CCC1CO1
Rotational constants A, B, C (GHz): 12.11067, 1.99826, 1.83642
Dipole moment mu (Debye): 1.9719
Isotropic polarizability alpha (Bohr^3): 51.81
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 653.8855
Zero-point vibrational energy (Hartree): 0.094784
Internal energy at 0 K (Hartree): -269.170665
Internal energy at 298.15 K (Hartree): -269.164427
Enthalpy at 298.15 K (Hartree): -269.163483
Free energy at 298.15 K (Hartree): -269.200589
Heat capacity at 298.15 K (cal/mol K): 21.894
Atomization energy at 0 K (kcal/mol): -1173.810805292
Atomization energy at 298.15 K (kcal/mol): -1180.562174623
Atomization enthalpy at 298.15 K (kcal/mol): -1187.081993133
Atomization free energy at 298.15 K (kcal/mol): -1097.45676519