Molecule SMILES: OC1(CN2CC1C2)C#C
Rotational constants A, B, C (GHz): 2.99043, 1.52952, 1.31556
Dipole moment mu (Debye): 1.421
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1015.1231
Zero-point vibrational energy (Hartree): 0.14802
Internal energy at 0 K (Hartree): -401.869993
Internal energy at 298.15 K (Hartree): -401.862119
Enthalpy at 298.15 K (Hartree): -401.861174
Free energy at 298.15 K (Hartree): -401.901914
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1751.811855228
Atomization energy at 298.15 K (kcal/mol): -1762.869191317
Atomization enthalpy at 298.15 K (kcal/mol): -1772.944475821
Atomization free energy at 298.15 K (kcal/mol): -1628.965045807