Molecule SMILES: OCC1(C#C)C2CCN12
Rotational constants A, B, C (GHz): 2.51785, 1.49713, 1.12418
Dipole moment mu (Debye): 1.8249
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1120.8985
Zero-point vibrational energy (Hartree): 0.146579
Internal energy at 0 K (Hartree): -401.851907
Internal energy at 298.15 K (Hartree): -401.843202
Enthalpy at 298.15 K (Hartree): -401.842257
Free energy at 298.15 K (Hartree): -401.885389
Heat capacity at 298.15 K (cal/mol K): 33.202
Atomization energy at 0 K (kcal/mol): -1740.462727454
Atomization energy at 298.15 K (kcal/mol): -1750.9986035641
Atomization enthalpy at 298.15 K (kcal/mol): -1761.073888068
Atomization free energy at 298.15 K (kcal/mol): -1618.595459582