Molecule SMILES: C#CC12C3CC=C1CN23
Rotational constants A, B, C (GHz): 3.22784, 1.54771, 1.37509
Dipole moment mu (Debye): 1.2587
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.1734
Electronic spatial extent r2 (Bohr^2): 977.7472
Zero-point vibrational energy (Hartree): 0.123795
Internal energy at 0 K (Hartree): -363.453197
Internal energy at 298.15 K (Hartree): -363.446018
Enthalpy at 298.15 K (Hartree): -363.445074
Free energy at 298.15 K (Hartree): -363.484469
Heat capacity at 298.15 K (cal/mol K): 29.032
Atomization energy at 0 K (kcal/mol): -1627.287086741
Atomization energy at 298.15 K (kcal/mol): -1637.0040636061
Atomization enthalpy at 298.15 K (kcal/mol): -1645.893983609
Atomization free energy at 298.15 K (kcal/mol): -1517.6600094231