Molecule SMILES: CC1NC2C(=O)CC12O
Rotational constants A, B, C (GHz): 2.50324, 1.43436, 1.21469
Dipole moment mu (Debye): 3.6323
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1096.48
Zero-point vibrational energy (Hartree): 0.145758
Internal energy at 0 K (Hartree): -439.057895
Internal energy at 298.15 K (Hartree): -439.049131
Enthalpy at 298.15 K (Hartree): -439.048186
Free energy at 298.15 K (Hartree): -439.091168
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1733.046198583
Atomization energy at 298.15 K (kcal/mol): -1743.544424153
Atomization enthalpy at 298.15 K (kcal/mol): -1753.619708657
Atomization free energy at 298.15 K (kcal/mol): -1610.791757658