Molecule SMILES: CN1CC2(C1)CC(=O)N2
Rotational constants A, B, C (GHz): 5.75624, 0.87223, 0.86426
Dipole moment mu (Debye): 3.8162
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1386.7996
Zero-point vibrational energy (Hartree): 0.158928
Internal energy at 0 K (Hartree): -419.203109
Internal energy at 298.15 K (Hartree): -419.194493
Enthalpy at 298.15 K (Hartree): -419.193549
Free energy at 298.15 K (Hartree): -419.23663
Heat capacity at 298.15 K (cal/mol K): 32.506
Atomization energy at 0 K (kcal/mol): -1811.898352014
Atomization energy at 298.15 K (kcal/mol): -1823.3780016601
Atomization enthalpy at 298.15 K (kcal/mol): -1834.046909678
Atomization free energy at 298.15 K (kcal/mol): -1683.061969188