Molecule SMILES: O=C1CNC1CN1CC1
Rotational constants A, B, C (GHz): 3.85757, 0.9352, 0.79732
Dipole moment mu (Debye): 2.3034
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 1429.3317
Zero-point vibrational energy (Hartree): 0.159017
Internal energy at 0 K (Hartree): -419.160084
Internal energy at 298.15 K (Hartree): -419.151403
Enthalpy at 298.15 K (Hartree): -419.150459
Free energy at 298.15 K (Hartree): -419.194321
Heat capacity at 298.15 K (cal/mol K): 31.932
Atomization energy at 0 K (kcal/mol): -1784.899777289
Atomization energy at 298.15 K (kcal/mol): -1796.3386388501
Atomization enthalpy at 298.15 K (kcal/mol): -1807.007546868
Atomization free energy at 298.15 K (kcal/mol): -1656.512690907