Molecule SMILES: CN1CC1C1(CO)CN1
Rotational constants A, B, C (GHz): 2.67803, 1.15708, 1.07878
Dipole moment mu (Debye): 1.6253
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1245.9873
Zero-point vibrational energy (Hartree): 0.182327
Internal energy at 0 K (Hartree): -420.335005
Internal energy at 298.15 K (Hartree): -420.325655
Enthalpy at 298.15 K (Hartree): -420.324711
Free energy at 298.15 K (Hartree): -420.369466
Heat capacity at 298.15 K (cal/mol K): 35.324
Atomization energy at 0 K (kcal/mol): -1894.3216591641
Atomization energy at 298.15 K (kcal/mol): -1907.117822692
Atomization enthalpy at 298.15 K (kcal/mol): -1918.97272272
Atomization free energy at 298.15 K (kcal/mol): -1752.704173026