Molecule SMILES: OC1CCC2(NC12)C#C
Rotational constants A, B, C (GHz): 3.86462, 1.15053, 1.00754
Dipole moment mu (Debye): 1.5852
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 1190.6441
Zero-point vibrational energy (Hartree): 0.148198
Internal energy at 0 K (Hartree): -401.902635
Internal energy at 298.15 K (Hartree): -401.894361
Enthalpy at 298.15 K (Hartree): -401.893417
Free energy at 298.15 K (Hartree): -401.935258
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1772.295004006
Atomization energy at 298.15 K (kcal/mol): -1783.101336495
Atomization enthalpy at 298.15 K (kcal/mol): -1793.177248508
Atomization free energy at 298.15 K (kcal/mol): -1649.8887059031