Molecule SMILES: OC1C2C3CC2C13C#C
Rotational constants A, B, C (GHz): 2.23461, 1.88912, 1.21454
Dipole moment mu (Debye): 1.6161
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1035.1035
Zero-point vibrational energy (Hartree): 0.135203
Internal energy at 0 K (Hartree): -384.577648
Internal energy at 298.15 K (Hartree): -384.569921
Enthalpy at 298.15 K (Hartree): -384.568976
Free energy at 298.15 K (Hartree): -384.609576
Heat capacity at 298.15 K (cal/mol K): 30.806
Atomization energy at 0 K (kcal/mol): -1717.3095278811
Atomization energy at 298.15 K (kcal/mol): -1727.571182558
Atomization enthalpy at 298.15 K (kcal/mol): -1737.053471057
Atomization free energy at 298.15 K (kcal/mol): -1601.460698828