Molecule SMILES: CC12NC1CCC2C#N
Rotational constants A, B, C (GHz): 2.4285, 1.57932, 1.15504
Dipole moment mu (Debye): 5.037
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1109.4073
Zero-point vibrational energy (Hartree): 0.161098
Internal energy at 0 K (Hartree): -382.085805
Internal energy at 298.15 K (Hartree): -382.07753
Enthalpy at 298.15 K (Hartree): -382.076586
Free energy at 298.15 K (Hartree): -382.118478
Heat capacity at 298.15 K (cal/mol K): 31.927
Atomization energy at 0 K (kcal/mol): -1874.964889041
Atomization energy at 298.15 K (kcal/mol): -1886.6591467651
Atomization enthalpy at 298.15 K (kcal/mol): -1897.328054783
Atomization free energy at 298.15 K (kcal/mol): -1745.852402255