Molecule SMILES: C#CCC1OC1C1CO1
Rotational constants A, B, C (GHz): 3.82532, 0.94089, 0.85557
Dipole moment mu (Debye): 2.4073
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1362.3601
Zero-point vibrational energy (Hartree): 0.133386
Internal energy at 0 K (Hartree): -421.740119
Internal energy at 298.15 K (Hartree): -421.731248
Enthalpy at 298.15 K (Hartree): -421.730304
Free energy at 298.15 K (Hartree): -421.774562
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1682.5856898571
Atomization energy at 298.15 K (kcal/mol): -1692.128846729
Atomization enthalpy at 298.15 K (kcal/mol): -1701.611762737
Atomization free energy at 298.15 K (kcal/mol): -1568.059022267