Molecule SMILES: CC12NCC1COC2=O
Rotational constants A, B, C (GHz): 2.34866, 1.89165, 1.34143
Dipole moment mu (Debye): 4.8916
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 998.3335
Zero-point vibrational energy (Hartree): 0.149144
Internal energy at 0 K (Hartree): -439.107176
Internal energy at 298.15 K (Hartree): -439.09922
Enthalpy at 298.15 K (Hartree): -439.098276
Free energy at 298.15 K (Hartree): -439.139695
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1763.970469612
Atomization energy at 298.15 K (kcal/mol): -1774.9757224541
Atomization enthalpy at 298.15 K (kcal/mol): -1785.051634467
Atomization free energy at 298.15 K (kcal/mol): -1641.2428869011