Molecule SMILES: OCC1NC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.82987, 1.31024, 0.99125
Dipole moment mu (Debye): 4.8192
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1187.4908
Zero-point vibrational energy (Hartree): 0.149168
Internal energy at 0 K (Hartree): -439.112467
Internal energy at 298.15 K (Hartree): -439.104227
Enthalpy at 298.15 K (Hartree): -439.103283
Free energy at 298.15 K (Hartree): -439.145471
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1767.290619731
Atomization energy at 298.15 K (kcal/mol): -1778.117660017
Atomization enthalpy at 298.15 K (kcal/mol): -1788.19357203
Atomization free energy at 298.15 K (kcal/mol): -1644.867378885