Molecule SMILES: OCC12CN1CC2C#C
Rotational constants A, B, C (GHz): 2.04997, 1.58217, 1.08557
Dipole moment mu (Debye): 1.3507
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1155.7123
Zero-point vibrational energy (Hartree): 0.146462
Internal energy at 0 K (Hartree): -401.858473
Internal energy at 298.15 K (Hartree): -401.849569
Enthalpy at 298.15 K (Hartree): -401.848625
Free energy at 298.15 K (Hartree): -401.892422
Heat capacity at 298.15 K (cal/mol K): 33.34
Atomization energy at 0 K (kcal/mol): -1744.582951548
Atomization energy at 298.15 K (kcal/mol): -1754.993953367
Atomization enthalpy at 298.15 K (kcal/mol): -1765.06986538
Atomization free energy at 298.15 K (kcal/mol): -1623.0087303791