Molecule SMILES: OCC1CN2C(C#C)C12
Rotational constants A, B, C (GHz): 2.36151, 1.39533, 1.05921
Dipole moment mu (Debye): 2.4095
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1169.0573
Zero-point vibrational energy (Hartree): 0.146657
Internal energy at 0 K (Hartree): -401.852097
Internal energy at 298.15 K (Hartree): -401.843302
Enthalpy at 298.15 K (Hartree): -401.842358
Free energy at 298.15 K (Hartree): -401.885699
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1740.581954164
Atomization energy at 298.15 K (kcal/mol): -1751.061354464
Atomization enthalpy at 298.15 K (kcal/mol): -1761.137266477
Atomization free energy at 298.15 K (kcal/mol): -1618.789987372