Molecule SMILES: CCC1C(CC#C)N1C
Rotational constants A, B, C (GHz): 2.67491, 0.98691, 0.82391
Dipole moment mu (Debye): 1.5082
Isotropic polarizability alpha (Bohr^3): 88.66
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1494.2713
Zero-point vibrational energy (Hartree): 0.191405
Internal energy at 0 K (Hartree): -367.146881
Internal energy at 298.15 K (Hartree): -367.136219
Enthalpy at 298.15 K (Hartree): -367.135275
Free energy at 298.15 K (Hartree): -367.1831
Heat capacity at 298.15 K (cal/mol K): 38.732
Atomization energy at 0 K (kcal/mol): -2061.5521801551
Atomization energy at 298.15 K (kcal/mol): -2074.4148596371
Atomization enthalpy at 298.15 K (kcal/mol): -2086.86275567
Atomization free energy at 298.15 K (kcal/mol): -1914.9165045441