Molecule SMILES: N=C1OCC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.29739, 2.01096, 1.1702
Dipole moment mu (Debye): 2.2011
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 999.2633
Zero-point vibrational energy (Hartree): 0.113566
Internal energy at 0 K (Hartree): -453.949471
Internal energy at 298.15 K (Hartree): -453.941898
Enthalpy at 298.15 K (Hartree): -453.940954
Free energy at 298.15 K (Hartree): -453.981853
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1516.7476113371
Atomization energy at 298.15 K (kcal/mol): -1525.326914385
Atomization enthalpy at 298.15 K (kcal/mol): -1533.623838383
Atomization free energy at 298.15 K (kcal/mol): -1413.682395632