Molecule SMILES: CC1=CN(C(=O)OC1)C
Rotational constants A, B, C (GHz): 2.98866, 1.36443, 0.96322
Dipole moment mu (Debye): 4.4884
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1218.6691
Zero-point vibrational energy (Hartree): 0.147539
Internal energy at 0 K (Hartree): -439.140282
Internal energy at 298.15 K (Hartree): -439.131201
Enthalpy at 298.15 K (Hartree): -439.130256
Free energy at 298.15 K (Hartree): -439.174621
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1784.7447825661
Atomization energy at 298.15 K (kcal/mol): -1795.044087783
Atomization enthalpy at 298.15 K (kcal/mol): -1805.119372287
Atomization free energy at 298.15 K (kcal/mol): -1663.159266235