Molecule SMILES: OC1C2CC1(O2)C1CN1
Rotational constants A, B, C (GHz): 2.84164, 1.41726, 1.16251
Dipole moment mu (Debye): 2.2534
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1094.0791
Zero-point vibrational energy (Hartree): 0.147435
Internal energy at 0 K (Hartree): -438.977843
Internal energy at 298.15 K (Hartree): -438.969752
Enthalpy at 298.15 K (Hartree): -438.968808
Free energy at 298.15 K (Hartree): -439.011136
Heat capacity at 298.15 K (cal/mol K): 31.012
Atomization energy at 0 K (kcal/mol): -1682.8128481151
Atomization energy at 298.15 K (kcal/mol): -1693.7333872421
Atomization enthalpy at 298.15 K (kcal/mol): -1703.8092992551
Atomization free energy at 298.15 K (kcal/mol): -1560.57095737