Molecule SMILES: CCC1CN1CC
Rotational constants A, B, C (GHz): 6.41885, 1.32723, 1.21234
Dipole moment mu (Debye): 1.207
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0918
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1068.0576
Zero-point vibrational energy (Hartree): 0.182388
Internal energy at 0 K (Hartree): -291.017787
Internal energy at 298.15 K (Hartree): -291.009232
Enthalpy at 298.15 K (Hartree): -291.008288
Free energy at 298.15 K (Hartree): -291.050853
Heat capacity at 298.15 K (cal/mol K): 30.779
Atomization energy at 0 K (kcal/mol): -1788.240635205
Atomization energy at 298.15 K (kcal/mol): -1800.647115644
Atomization enthalpy at 298.15 K (kcal/mol): -1811.910274685
Atomization free energy at 298.15 K (kcal/mol): -1657.8806605271