Molecule SMILES: CN1C2CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.75469, 1.43062, 1.28368
Dipole moment mu (Debye): 2.7688
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2097
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1057.3366
Zero-point vibrational energy (Hartree): 0.147166
Internal energy at 0 K (Hartree): -439.053002
Internal energy at 298.15 K (Hartree): -439.044854
Enthalpy at 298.15 K (Hartree): -439.043909
Free energy at 298.15 K (Hartree): -439.085295
Heat capacity at 298.15 K (cal/mol K): 31.732
Atomization energy at 0 K (kcal/mol): -1729.975797046
Atomization energy at 298.15 K (kcal/mol): -1740.86056816
Atomization enthalpy at 298.15 K (kcal/mol): -1750.935852664
Atomization free energy at 298.15 K (kcal/mol): -1607.106397301