Molecule SMILES: CN1CC(=N)OC(=O)C1
Rotational constants A, B, C (GHz): 2.03279, 1.77031, 0.98054
Dipole moment mu (Debye): 3.3684
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1170.0699
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -455.178175
Internal energy at 298.15 K (Hartree): -455.169954
Enthalpy at 298.15 K (Hartree): -455.16901
Free energy at 298.15 K (Hartree): -455.211324
Heat capacity at 298.15 K (cal/mol K): 30.453
Atomization energy at 0 K (kcal/mol): -1659.918809759
Atomization energy at 298.15 K (kcal/mol): -1669.868592463
Atomization enthalpy at 298.15 K (kcal/mol): -1679.351508471
Atomization free energy at 298.15 K (kcal/mol): -1543.963931685