Molecule SMILES: O=C1NCCC1C1CO1
Rotational constants A, B, C (GHz): 3.01699, 1.26401, 0.93419
Dipole moment mu (Debye): 3.2169
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1226.3229
Zero-point vibrational energy (Hartree): 0.149159
Internal energy at 0 K (Hartree): -439.108458
Internal energy at 298.15 K (Hartree): -439.100245
Enthalpy at 298.15 K (Hartree): -439.0993
Free energy at 298.15 K (Hartree): -439.142113
Heat capacity at 298.15 K (cal/mol K): 30.263
Atomization energy at 0 K (kcal/mol): -1764.77493615
Atomization energy at 298.15 K (kcal/mol): -1775.618919179
Atomization enthalpy at 298.15 K (kcal/mol): -1785.694203683
Atomization free energy at 298.15 K (kcal/mol): -1642.760203663