Molecule SMILES: CC12CN1CC=C2C#C
Rotational constants A, B, C (GHz): 2.76463, 1.50579, 1.13252
Dipole moment mu (Debye): 0.9876
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1110.078
Zero-point vibrational energy (Hartree): 0.146787
Internal energy at 0 K (Hartree): -364.770211
Internal energy at 298.15 K (Hartree): -364.761846
Enthalpy at 298.15 K (Hartree): -364.760902
Free energy at 298.15 K (Hartree): -364.802725
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -1825.873604953
Atomization energy at 298.15 K (kcal/mol): -1836.623461632
Atomization enthalpy at 298.15 K (kcal/mol): -1846.699373645
Atomization free energy at 298.15 K (kcal/mol): -1703.654932041