Molecule SMILES: N=C1NC(=O)C2OCC12
Rotational constants A, B, C (GHz): 2.38133, 1.93524, 1.18056
Dipole moment mu (Debye): 2.0509
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 994.0277
Zero-point vibrational energy (Hartree): 0.115143
Internal energy at 0 K (Hartree): -453.971501
Internal energy at 298.15 K (Hartree): -453.964415
Enthalpy at 298.15 K (Hartree): -453.963471
Free energy at 298.15 K (Hartree): -454.003475
Heat capacity at 298.15 K (cal/mol K): 26.772
Atomization energy at 0 K (kcal/mol): -1530.571634607
Atomization energy at 298.15 K (kcal/mol): -1539.456534538
Atomization enthalpy at 298.15 K (kcal/mol): -1547.753458536
Atomization free energy at 298.15 K (kcal/mol): -1427.25039523