Molecule SMILES: CC1C2N3CC1C23C#C
Rotational constants A, B, C (GHz): 3.98491, 1.21835, 1.13492
Dipole moment mu (Debye): 1.9879
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1137.6434
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -364.714691
Internal energy at 298.15 K (Hartree): -364.706754
Enthalpy at 298.15 K (Hartree): -364.70581
Free energy at 298.15 K (Hartree): -364.746859
Heat capacity at 298.15 K (cal/mol K): 31.351
Atomization energy at 0 K (kcal/mol): -1791.034305273
Atomization energy at 298.15 K (kcal/mol): -1802.052735804
Atomization enthalpy at 298.15 K (kcal/mol): -1812.128647817
Atomization free energy at 298.15 K (kcal/mol): -1668.598514247