Molecule SMILES: N#CC12CCN1C1CC21
Rotational constants A, B, C (GHz): 2.91721, 1.63621, 1.32224
Dipole moment mu (Debye): 4.7124
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 989.5699
Zero-point vibrational energy (Hartree): 0.137465
Internal energy at 0 K (Hartree): -380.809175
Internal energy at 298.15 K (Hartree): -380.80203
Enthalpy at 298.15 K (Hartree): -380.801085
Free energy at 298.15 K (Hartree): -380.840557
Heat capacity at 298.15 K (cal/mol K): 28.612
Atomization energy at 0 K (kcal/mol): -1701.719694285
Atomization energy at 298.15 K (kcal/mol): -1712.345931691
Atomization enthalpy at 298.15 K (kcal/mol): -1721.82822019
Atomization free energy at 298.15 K (kcal/mol): -1585.168055152