Molecule SMILES: O=C1CCC2NC2CO1
Rotational constants A, B, C (GHz): 3.24344, 1.36096, 1.04635
Dipole moment mu (Debye): 4.2132
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1124.5236
Zero-point vibrational energy (Hartree): 0.150034
Internal energy at 0 K (Hartree): -439.092037
Internal energy at 298.15 K (Hartree): -439.08438
Enthalpy at 298.15 K (Hartree): -439.083435
Free energy at 298.15 K (Hartree): -439.124697
Heat capacity at 298.15 K (cal/mol K): 29.577
Atomization energy at 0 K (kcal/mol): -1754.470610861
Atomization energy at 298.15 K (kcal/mol): -1765.663488894
Atomization enthalpy at 298.15 K (kcal/mol): -1775.738773398
Atomization free energy at 298.15 K (kcal/mol): -1631.831506919