Molecule SMILES: OC1CN2CC12CC#C
Rotational constants A, B, C (GHz): 2.79177, 1.30876, 1.05147
Dipole moment mu (Debye): 1.4929
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1169.8159
Zero-point vibrational energy (Hartree): 0.14615
Internal energy at 0 K (Hartree): -401.863536
Internal energy at 298.15 K (Hartree): -401.854688
Enthalpy at 298.15 K (Hartree): -401.853744
Free energy at 298.15 K (Hartree): -401.897419
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1747.760029615
Atomization energy at 298.15 K (kcal/mol): -1758.206171938
Atomization enthalpy at 298.15 K (kcal/mol): -1768.282083951
Atomization free energy at 298.15 K (kcal/mol): -1626.1443928521