Molecule SMILES: OCC1N2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.83261, 1.21902, 0.98881
Dipole moment mu (Debye): 2.202
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1220.7058
Zero-point vibrational energy (Hartree): 0.147616
Internal energy at 0 K (Hartree): -401.823273
Internal energy at 298.15 K (Hartree): -401.814912
Enthalpy at 298.15 K (Hartree): -401.813967
Free energy at 298.15 K (Hartree): -401.856505
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1722.494634748
Atomization energy at 298.15 K (kcal/mol): -1733.2463739541
Atomization enthalpy at 298.15 K (kcal/mol): -1743.321658458
Atomization free energy at 298.15 K (kcal/mol): -1600.470489626