Molecule SMILES: CCC12NC1COC2=O
Rotational constants A, B, C (GHz): 2.70029, 1.5783, 1.14147
Dipole moment mu (Debye): 4.846
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1095.5142
Zero-point vibrational energy (Hartree): 0.148543
Internal energy at 0 K (Hartree): -439.107288
Internal energy at 298.15 K (Hartree): -439.09909
Enthalpy at 298.15 K (Hartree): -439.098146
Free energy at 298.15 K (Hartree): -439.140092
Heat capacity at 298.15 K (cal/mol K): 30.872
Atomization energy at 0 K (kcal/mol): -1764.04075062
Atomization energy at 298.15 K (kcal/mol): -1774.894146284
Atomization enthalpy at 298.15 K (kcal/mol): -1784.970058297
Atomization free energy at 298.15 K (kcal/mol): -1641.492007974