Molecule SMILES: CC1NC(=O)OC2CC12
Rotational constants A, B, C (GHz): 2.52889, 1.66761, 1.13088
Dipole moment mu (Debye): 5.0729
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1085.5356
Zero-point vibrational energy (Hartree): 0.149291
Internal energy at 0 K (Hartree): -439.12279
Internal energy at 298.15 K (Hartree): -439.114904
Enthalpy at 298.15 K (Hartree): -439.11396
Free energy at 298.15 K (Hartree): -439.1552
Heat capacity at 298.15 K (cal/mol K): 30.607
Atomization energy at 0 K (kcal/mol): -1773.768395138
Atomization energy at 298.15 K (kcal/mol): -1784.8175736101
Atomization enthalpy at 298.15 K (kcal/mol): -1794.8934856231
Atomization free energy at 298.15 K (kcal/mol): -1650.972413946