Molecule SMILES: CCCC#CCC1CO1
Rotational constants A, B, C (GHz): 7.46859, 0.45681, 0.44501
Dipole moment mu (Debye): 1.6743
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 2506.6578
Zero-point vibrational energy (Hartree): 0.180397
Internal energy at 0 K (Hartree): -387.047321
Internal energy at 298.15 K (Hartree): -387.036779
Enthalpy at 298.15 K (Hartree): -387.035835
Free energy at 298.15 K (Hartree): -387.085688
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -2011.3483226101
Atomization energy at 298.15 K (kcal/mol): -2023.3977504281
Atomization enthalpy at 298.15 K (kcal/mol): -2035.252650456
Atomization free energy at 298.15 K (kcal/mol): -1872.7981004641