Molecule SMILES: CN1C2CC(O)C12C=O
Rotational constants A, B, C (GHz): 2.20286, 1.511, 1.274
Dipole moment mu (Debye): 1.9529
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1086.4686
Zero-point vibrational energy (Hartree): 0.145877
Internal energy at 0 K (Hartree): -439.042968
Internal energy at 298.15 K (Hartree): -439.034038
Enthalpy at 298.15 K (Hartree): -439.033094
Free energy at 298.15 K (Hartree): -439.076451
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1723.67937174
Atomization energy at 298.15 K (kcal/mol): -1734.073430816
Atomization enthalpy at 298.15 K (kcal/mol): -1744.149342829
Atomization free energy at 298.15 K (kcal/mol): -1601.556707705