Molecule SMILES: OC1(CC#C)CN2CC12
Rotational constants A, B, C (GHz): 4.06101, 1.09052, 1.0398
Dipole moment mu (Debye): 1.3906
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1193.7665
Zero-point vibrational energy (Hartree): 0.146105
Internal energy at 0 K (Hartree): -401.863539
Internal energy at 298.15 K (Hartree): -401.854957
Enthalpy at 298.15 K (Hartree): -401.854012
Free energy at 298.15 K (Hartree): -401.896662
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1747.7619121421
Atomization energy at 298.15 K (kcal/mol): -1758.374971859
Atomization enthalpy at 298.15 K (kcal/mol): -1768.450256363
Atomization free energy at 298.15 K (kcal/mol): -1625.6693685391