Molecule SMILES: CC#CC1N=CN2CC12
Rotational constants A, B, C (GHz): 4.01432, 0.98368, 0.88925
Dipole moment mu (Debye): 2.1513
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1346.621
Zero-point vibrational energy (Hartree): 0.136355
Internal energy at 0 K (Hartree): -380.822481
Internal energy at 298.15 K (Hartree): -380.814024
Enthalpy at 298.15 K (Hartree): -380.81308
Free energy at 298.15 K (Hartree): -380.85737
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1710.069329039
Atomization energy at 298.15 K (kcal/mol): -1719.8722746371
Atomization enthalpy at 298.15 K (kcal/mol): -1729.355190645
Atomization free energy at 298.15 K (kcal/mol): -1595.718363969