Molecule SMILES: CN1C2C(O)CC12C
Rotational constants A, B, C (GHz): 3.1688, 1.89126, 1.48942
Dipole moment mu (Debye): 2.1942
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.2952
Electronic spatial extent r2 (Bohr^2): 926.9373
Zero-point vibrational energy (Hartree): 0.164254
Internal energy at 0 K (Hartree): -365.014985
Internal energy at 298.15 K (Hartree): -365.006523
Enthalpy at 298.15 K (Hartree): -365.005578
Free energy at 298.15 K (Hartree): -365.047244
Heat capacity at 298.15 K (cal/mol K): 32.101
Atomization energy at 0 K (kcal/mol): -1746.30107119
Atomization energy at 298.15 K (kcal/mol): -1757.877357222
Atomization enthalpy at 298.15 K (kcal/mol): -1768.54626524
Atomization free energy at 298.15 K (kcal/mol): -1619.422516444