Molecule SMILES: OCC1N2CCC12C#C
Rotational constants A, B, C (GHz): 2.97341, 1.16484, 0.97183
Dipole moment mu (Debye): 1.9129
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1242.7117
Zero-point vibrational energy (Hartree): 0.14648
Internal energy at 0 K (Hartree): -401.856563
Internal energy at 298.15 K (Hartree): -401.847675
Enthalpy at 298.15 K (Hartree): -401.846731
Free energy at 298.15 K (Hartree): -401.890305
Heat capacity at 298.15 K (cal/mol K): 33.509
Atomization energy at 0 K (kcal/mol): -1743.384409358
Atomization energy at 298.15 K (kcal/mol): -1753.805451321
Atomization enthalpy at 298.15 K (kcal/mol): -1763.881363334
Atomization free energy at 298.15 K (kcal/mol): -1621.680293826