Molecule SMILES: CN1C2C3C(O)C1C23C
Rotational constants A, B, C (GHz): 2.67003, 1.60747, 1.24316
Dipole moment mu (Debye): 1.523
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1086.4244
Zero-point vibrational energy (Hartree): 0.17021
Internal energy at 0 K (Hartree): -403.077955
Internal energy at 298.15 K (Hartree): -403.069277
Enthalpy at 298.15 K (Hartree): -403.068333
Free energy at 298.15 K (Hartree): -403.110605
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1881.967261972
Atomization energy at 298.15 K (kcal/mol): -1894.297186313
Atomization enthalpy at 298.15 K (kcal/mol): -1905.559090336
Atomization free energy at 298.15 K (kcal/mol): -1746.20694484