Molecule SMILES: OC1C2CCC1(N2)C=O
Rotational constants A, B, C (GHz): 2.53845, 1.49552, 1.33002
Dipole moment mu (Debye): 2.6076
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1035.3178
Zero-point vibrational energy (Hartree): 0.148362
Internal energy at 0 K (Hartree): -439.062421
Internal energy at 298.15 K (Hartree): -439.054395
Enthalpy at 298.15 K (Hartree): -439.053451
Free energy at 298.15 K (Hartree): -439.095036
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1735.886304317
Atomization energy at 298.15 K (kcal/mol): -1746.847631529
Atomization enthalpy at 298.15 K (kcal/mol): -1756.923543542
Atomization free energy at 298.15 K (kcal/mol): -1613.21896247