Molecule SMILES: OC1C(C#C)C2CC12O
Rotational constants A, B, C (GHz): 3.06679, 1.34547, 1.13038
Dipole moment mu (Debye): 1.4415
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1093.8051
Zero-point vibrational energy (Hartree): 0.133616
Internal energy at 0 K (Hartree): -421.753682
Internal energy at 298.15 K (Hartree): -421.744808
Enthalpy at 298.15 K (Hartree): -421.743863
Free energy at 298.15 K (Hartree): -421.786817
Heat capacity at 298.15 K (cal/mol K): 33.975
Atomization energy at 0 K (kcal/mol): -1691.0965944241
Atomization energy at 298.15 K (kcal/mol): -1700.6378687691
Atomization enthalpy at 298.15 K (kcal/mol): -1710.120157268
Atomization free energy at 298.15 K (kcal/mol): -1575.749145062