Molecule SMILES: OC1(C#C)C2CCC1O2
Rotational constants A, B, C (GHz): 3.23555, 1.5084, 1.30302
Dipole moment mu (Debye): 1.5772
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1005.5834
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -421.766323
Internal energy at 298.15 K (Hartree): -421.758252
Enthalpy at 298.15 K (Hartree): -421.757308
Free energy at 298.15 K (Hartree): -421.798595
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1699.0289356931
Atomization energy at 298.15 K (kcal/mol): -1709.0740997651
Atomization enthalpy at 298.15 K (kcal/mol): -1718.557015773
Atomization free energy at 298.15 K (kcal/mol): -1583.1399460641