Molecule SMILES: O=C1C2CC3(CNC13)O2
Rotational constants A, B, C (GHz): 2.80435, 1.9247, 1.4124
Dipole moment mu (Debye): 3.249
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 913.2693
Zero-point vibrational energy (Hartree): 0.125889
Internal energy at 0 K (Hartree): -437.813629
Internal energy at 298.15 K (Hartree): -437.806989
Enthalpy at 298.15 K (Hartree): -437.806045
Free energy at 298.15 K (Hartree): -437.844535
Heat capacity at 298.15 K (cal/mol K): 26.862
Atomization energy at 0 K (kcal/mol): -1580.1097051031
Atomization energy at 298.15 K (kcal/mol): -1590.1636543011
Atomization enthalpy at 298.15 K (kcal/mol): -1599.053574304
Atomization free energy at 298.15 K (kcal/mol): -1469.740912147