Molecule SMILES: OC12CC1(C#C)N1CC21
Rotational constants A, B, C (GHz): 2.42845, 1.70967, 1.35266
Dipole moment mu (Debye): 1.9921
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 992.5621
Zero-point vibrational energy (Hartree): 0.122571
Internal energy at 0 K (Hartree): -400.640962
Internal energy at 298.15 K (Hartree): -400.632845
Enthalpy at 298.15 K (Hartree): -400.631901
Free energy at 298.15 K (Hartree): -400.673353
Heat capacity at 298.15 K (cal/mol K): 31.486
Atomization energy at 0 K (kcal/mol): -1608.4354613631
Atomization energy at 298.15 K (kcal/mol): -1617.563207277
Atomization enthalpy at 298.15 K (kcal/mol): -1626.45312728
Atomization free energy at 298.15 K (kcal/mol): -1499.2545429441