Molecule SMILES: CC#CCC1CO1
Rotational constants A, B, C (GHz): 9.35639, 1.09174, 1.02314
Dipole moment mu (Debye): 1.6154
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1137.7367
Zero-point vibrational energy (Hartree): 0.123188
Internal energy at 0 K (Hartree): -308.470648
Internal energy at 298.15 K (Hartree): -308.462581
Enthalpy at 298.15 K (Hartree): -308.461637
Free energy at 298.15 K (Hartree): -308.504711
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1457.862166777
Atomization energy at 298.15 K (kcal/mol): -1466.1321078881
Atomization enthalpy at 298.15 K (kcal/mol): -1474.430286904
Atomization free energy at 298.15 K (kcal/mol): -1361.607306249