Molecule SMILES: CC1OC(=O)C2C1N2C
Rotational constants A, B, C (GHz): 2.12986, 1.83952, 1.27783
Dipole moment mu (Debye): 3.8384
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1051.0063
Zero-point vibrational energy (Hartree): 0.147712
Internal energy at 0 K (Hartree): -439.100964
Internal energy at 298.15 K (Hartree): -439.09273
Enthalpy at 298.15 K (Hartree): -439.091786
Free energy at 298.15 K (Hartree): -439.133627
Heat capacity at 298.15 K (cal/mol K): 31.151
Atomization energy at 0 K (kcal/mol): -1760.072383704
Atomization energy at 298.15 K (kcal/mol): -1770.9031890441
Atomization enthalpy at 298.15 K (kcal/mol): -1780.979101057
Atomization free energy at 298.15 K (kcal/mol): -1637.435162289