Molecule SMILES: CCN1C2C3CC1C23C
Rotational constants A, B, C (GHz): 3.50641, 1.17803, 1.11811
Dipole moment mu (Debye): 0.699
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1240.7493
Zero-point vibrational energy (Hartree): 0.194254
Internal energy at 0 K (Hartree): -367.150624
Internal energy at 298.15 K (Hartree): -367.141894
Enthalpy at 298.15 K (Hartree): -367.14095
Free energy at 298.15 K (Hartree): -367.183852
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -2063.900946342
Atomization energy at 298.15 K (kcal/mol): -2077.975973212
Atomization enthalpy at 298.15 K (kcal/mol): -2090.423869245
Atomization free energy at 298.15 K (kcal/mol): -1915.388391312