Molecule SMILES: OCC12CC3(O)C1NC23
Rotational constants A, B, C (GHz): 3.6685, 1.35813, 1.13411
Dipole moment mu (Debye): 3.5604
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1076.505
Zero-point vibrational energy (Hartree): 0.147723
Internal energy at 0 K (Hartree): -438.982706
Internal energy at 298.15 K (Hartree): -438.974678
Enthalpy at 298.15 K (Hartree): -438.973733
Free energy at 298.15 K (Hartree): -439.015465
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1685.8644243821
Atomization energy at 298.15 K (kcal/mol): -1696.8244965761
Atomization enthalpy at 298.15 K (kcal/mol): -1706.89978108
Atomization free energy at 298.15 K (kcal/mol): -1563.287443831