Molecule SMILES: CCC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.31424, 1.30222, 1.25173
Dipole moment mu (Debye): 1.7792
Isotropic polarizability alpha (Bohr^3): 83.76
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1143.0543
Zero-point vibrational energy (Hartree): 0.197824
Internal energy at 0 K (Hartree): -367.215748
Internal energy at 298.15 K (Hartree): -367.208144
Enthalpy at 298.15 K (Hartree): -367.2072
Free energy at 298.15 K (Hartree): -367.247815
Heat capacity at 298.15 K (cal/mol K): 31.069
Atomization energy at 0 K (kcal/mol): -2104.7668424581
Atomization energy at 298.15 K (kcal/mol): -2119.5484444621
Atomization enthalpy at 298.15 K (kcal/mol): -2131.996340495
Atomization free energy at 298.15 K (kcal/mol): -1955.5257494791