Molecule SMILES: OC1CN2CC12C1CN1
Rotational constants A, B, C (GHz): 2.99827, 1.29319, 1.07545
Dipole moment mu (Debye): 0.7722
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1166.549
Zero-point vibrational energy (Hartree): 0.160186
Internal energy at 0 K (Hartree): -419.121829
Internal energy at 298.15 K (Hartree): -419.113475
Enthalpy at 298.15 K (Hartree): -419.112531
Free energy at 298.15 K (Hartree): -419.15534
Heat capacity at 298.15 K (cal/mol K): 31.841
Atomization energy at 0 K (kcal/mol): -1760.894420494
Atomization energy at 298.15 K (kcal/mol): -1772.538477498
Atomization enthalpy at 298.15 K (kcal/mol): -1783.207385516
Atomization free energy at 298.15 K (kcal/mol): -1632.0517625781