Molecule SMILES: C#CCC1OCC11CN1
Rotational constants A, B, C (GHz): 2.54464, 1.379, 0.99653
Dipole moment mu (Debye): 1.4757
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1191.6712
Zero-point vibrational energy (Hartree): 0.146601
Internal energy at 0 K (Hartree): -401.862489
Internal energy at 298.15 K (Hartree): -401.853802
Enthalpy at 298.15 K (Hartree): -401.852858
Free energy at 298.15 K (Hartree): -401.896217
Heat capacity at 298.15 K (cal/mol K): 32.487
Atomization energy at 0 K (kcal/mol): -1747.103027692
Atomization energy at 298.15 K (kcal/mol): -1757.650198964
Atomization enthalpy at 298.15 K (kcal/mol): -1767.726110977
Atomization free energy at 298.15 K (kcal/mol): -1625.390127034