Molecule SMILES: CCC12CC1CN1CC21
Rotational constants A, B, C (GHz): 2.92246, 1.37327, 1.15744
Dipole moment mu (Debye): 1.4904
Isotropic polarizability alpha (Bohr^3): 84.73
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1176.3201
Zero-point vibrational energy (Hartree): 0.195764
Internal energy at 0 K (Hartree): -367.181042
Internal energy at 298.15 K (Hartree): -367.172763
Enthalpy at 298.15 K (Hartree): -367.171819
Free energy at 298.15 K (Hartree): -367.213642
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -2082.9885151041
Atomization energy at 298.15 K (kcal/mol): -2097.3465485331
Atomization enthalpy at 298.15 K (kcal/mol): -2109.794444566
Atomization free energy at 298.15 K (kcal/mol): -1934.0818844221