Molecule SMILES: CC1N(C)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.4054, 1.68176, 1.05578
Dipole moment mu (Debye): 3.3929
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1117.9207
Zero-point vibrational energy (Hartree): 0.136185
Internal energy at 0 K (Hartree): -455.215518
Internal energy at 298.15 K (Hartree): -455.206749
Enthalpy at 298.15 K (Hartree): -455.205805
Free energy at 298.15 K (Hartree): -455.249247
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1683.351878346
Atomization energy at 298.15 K (kcal/mol): -1692.957786118
Atomization enthalpy at 298.15 K (kcal/mol): -1702.440702126
Atomization free energy at 298.15 K (kcal/mol): -1567.760955492