Molecule SMILES: CCC12NCC1OC2=O
Rotational constants A, B, C (GHz): 2.28405, 1.71145, 1.2102
Dipole moment mu (Debye): 4.8796
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1077.296
Zero-point vibrational energy (Hartree): 0.147808
Internal energy at 0 K (Hartree): -439.082061
Internal energy at 298.15 K (Hartree): -439.073711
Enthalpy at 298.15 K (Hartree): -439.072767
Free energy at 298.15 K (Hartree): -439.115095
Heat capacity at 298.15 K (cal/mol K): 31.194
Atomization energy at 0 K (kcal/mol): -1748.2105810771
Atomization energy at 298.15 K (kcal/mol): -1758.9685953731
Atomization enthalpy at 298.15 K (kcal/mol): -1769.044507386
Atomization free energy at 298.15 K (kcal/mol): -1625.806165501