Molecule SMILES: CN1CC(=N)OCC1=O
Rotational constants A, B, C (GHz): 2.8647, 1.4336, 1.00831
Dipole moment mu (Debye): 1.6462
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1147.4958
Zero-point vibrational energy (Hartree): 0.137029
Internal energy at 0 K (Hartree): -455.186428
Internal energy at 298.15 K (Hartree): -455.17791
Enthalpy at 298.15 K (Hartree): -455.176966
Free energy at 298.15 K (Hartree): -455.220021
Heat capacity at 298.15 K (cal/mol K): 30.683
Atomization energy at 0 K (kcal/mol): -1665.097641536
Atomization energy at 298.15 K (kcal/mol): -1674.861054067
Atomization enthalpy at 298.15 K (kcal/mol): -1684.343970075
Atomization free energy at 298.15 K (kcal/mol): -1549.421377458