Molecule SMILES: CC1C2C3OC(=O)N1C23
Rotational constants A, B, C (GHz): 2.56182, 2.14944, 1.59482
Dipole moment mu (Debye): 4.7304
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 870.6872
Zero-point vibrational energy (Hartree): 0.125527
Internal energy at 0 K (Hartree): -437.870117
Internal energy at 298.15 K (Hartree): -437.863301
Enthalpy at 298.15 K (Hartree): -437.862357
Free energy at 298.15 K (Hartree): -437.901182
Heat capacity at 298.15 K (cal/mol K): 27.089
Atomization energy at 0 K (kcal/mol): -1615.5564334951
Atomization energy at 298.15 K (kcal/mol): -1625.499941109
Atomization enthalpy at 298.15 K (kcal/mol): -1634.389861112
Atomization free energy at 298.15 K (kcal/mol): -1505.28741447