Molecule SMILES: C#CCC1(CO1)C1CO1
Rotational constants A, B, C (GHz): 2.49865, 1.29902, 1.00628
Dipole moment mu (Debye): 2.4455
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1202.0144
Zero-point vibrational energy (Hartree): 0.133117
Internal energy at 0 K (Hartree): -421.7413
Internal energy at 298.15 K (Hartree): -421.732402
Enthalpy at 298.15 K (Hartree): -421.731458
Free energy at 298.15 K (Hartree): -421.775636
Heat capacity at 298.15 K (cal/mol K): 32.534
Atomization energy at 0 K (kcal/mol): -1683.3267779861
Atomization energy at 298.15 K (kcal/mol): -1692.852992115
Atomization enthalpy at 298.15 K (kcal/mol): -1702.335908123
Atomization free energy at 298.15 K (kcal/mol): -1568.7329669331