Molecule SMILES: OCC12CC(C#C)C1N2
Rotational constants A, B, C (GHz): 4.56741, 0.92181, 0.90358
Dipole moment mu (Debye): 1.377
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1328.1392
Zero-point vibrational energy (Hartree): 0.14695
Internal energy at 0 K (Hartree): -401.866575
Internal energy at 298.15 K (Hartree): -401.857758
Enthalpy at 298.15 K (Hartree): -401.856813
Free energy at 298.15 K (Hartree): -401.900485
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1749.6670294661
Atomization energy at 298.15 K (kcal/mol): -1760.132624568
Atomization enthalpy at 298.15 K (kcal/mol): -1770.207909072
Atomization free energy at 298.15 K (kcal/mol): -1628.0683354461