Molecule SMILES: N#CC1=CCN2CC1C2
Rotational constants A, B, C (GHz): 3.7145, 1.3036, 1.1291
Dipole moment mu (Debye): 3.2707
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1082.3621
Zero-point vibrational energy (Hartree): 0.139119
Internal energy at 0 K (Hartree): -380.858024
Internal energy at 298.15 K (Hartree): -380.851043
Enthalpy at 298.15 K (Hartree): -380.850099
Free energy at 298.15 K (Hartree): -380.889412
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1732.372881426
Atomization energy at 298.15 K (kcal/mol): -1743.102030308
Atomization enthalpy at 298.15 K (kcal/mol): -1752.584946316
Atomization free energy at 298.15 K (kcal/mol): -1615.825007347