Molecule SMILES: CC12NC1C1(CC21)C#C
Rotational constants A, B, C (GHz): 3.43933, 1.21036, 1.14947
Dipole moment mu (Debye): 1.934
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1150.6078
Zero-point vibrational energy (Hartree): 0.145952
Internal energy at 0 K (Hartree): -364.700935
Internal energy at 298.15 K (Hartree): -364.692619
Enthalpy at 298.15 K (Hartree): -364.691675
Free energy at 298.15 K (Hartree): -364.733303
Heat capacity at 298.15 K (cal/mol K): 33.219
Atomization energy at 0 K (kcal/mol): -1782.402291469
Atomization energy at 298.15 K (kcal/mol): -1793.182896089
Atomization enthalpy at 298.15 K (kcal/mol): -1803.258808102
Atomization free energy at 298.15 K (kcal/mol): -1660.092002243