Molecule SMILES: N#CC1C2CN1C21CC1
Rotational constants A, B, C (GHz): 4.96111, 1.12466, 1.04043
Dipole moment mu (Debye): 4.5409
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1152.0246
Zero-point vibrational energy (Hartree): 0.13673
Internal energy at 0 K (Hartree): -380.779622
Internal energy at 298.15 K (Hartree): -380.772213
Enthalpy at 298.15 K (Hartree): -380.771269
Free energy at 298.15 K (Hartree): -380.811327
Heat capacity at 298.15 K (cal/mol K): 29.216
Atomization energy at 0 K (kcal/mol): -1683.174920808
Atomization energy at 298.15 K (kcal/mol): -1693.6354958381
Atomization enthalpy at 298.15 K (kcal/mol): -1703.118411846
Atomization free energy at 298.15 K (kcal/mol): -1566.825967082