Molecule SMILES: OCC1NC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.43379, 1.18655, 0.89232
Dipole moment mu (Debye): 1.5155
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1291.8375
Zero-point vibrational energy (Hartree): 0.121176
Internal energy at 0 K (Hartree): -400.638916
Internal energy at 298.15 K (Hartree): -400.629431
Enthalpy at 298.15 K (Hartree): -400.628487
Free energy at 298.15 K (Hartree): -400.673341
Heat capacity at 298.15 K (cal/mol K): 34.962
Atomization energy at 0 K (kcal/mol): -1607.151577949
Atomization energy at 298.15 K (kcal/mol): -1615.4208915511
Atomization enthalpy at 298.15 K (kcal/mol): -1624.310811554
Atomization free energy at 298.15 K (kcal/mol): -1499.247012836