Molecule SMILES: CNC12CC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.62804, 1.69627, 1.28736
Dipole moment mu (Debye): 4.6793
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1023.9429
Zero-point vibrational energy (Hartree): 0.149047
Internal energy at 0 K (Hartree): -439.089737
Internal energy at 298.15 K (Hartree): -439.081971
Enthalpy at 298.15 K (Hartree): -439.081027
Free energy at 298.15 K (Hartree): -439.121888
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1753.0273401611
Atomization energy at 298.15 K (kcal/mol): -1764.1518197131
Atomization enthalpy at 298.15 K (kcal/mol): -1774.227731726
Atomization free energy at 298.15 K (kcal/mol): -1630.068834138