Molecule SMILES: OC(C#C)C12CCC1O2
Rotational constants A, B, C (GHz): 3.06591, 1.28648, 1.05158
Dipole moment mu (Debye): 1.993
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1156.7658
Zero-point vibrational energy (Hartree): 0.133933
Internal energy at 0 K (Hartree): -421.744825
Internal energy at 298.15 K (Hartree): -421.736279
Enthalpy at 298.15 K (Hartree): -421.735335
Free energy at 298.15 K (Hartree): -421.778071
Heat capacity at 298.15 K (cal/mol K): 32.514
Atomization energy at 0 K (kcal/mol): -1685.5387472111
Atomization energy at 298.15 K (kcal/mol): -1695.2858445081
Atomization enthalpy at 298.15 K (kcal/mol): -1704.768760516
Atomization free energy at 298.15 K (kcal/mol): -1570.260951348