Molecule SMILES: O=C1C2CC1(CC#C)N2
Rotational constants A, B, C (GHz): 2.86661, 1.34193, 1.13741
Dipole moment mu (Debye): 1.907
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1102.3497
Zero-point vibrational energy (Hartree): 0.123266
Internal energy at 0 K (Hartree): -400.659713
Internal energy at 298.15 K (Hartree): -400.651555
Enthalpy at 298.15 K (Hartree): -400.65061
Free energy at 298.15 K (Hartree): -400.692926
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1620.2018826221
Atomization energy at 298.15 K (kcal/mol): -1629.3039006671
Atomization enthalpy at 298.15 K (kcal/mol): -1638.193193161
Atomization free energy at 298.15 K (kcal/mol): -1511.536776601