Molecule SMILES: N=C1OCC2(CN12)C=O
Rotational constants A, B, C (GHz): 3.73636, 1.26234, 1.11538
Dipole moment mu (Debye): 2.7292
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1072.5863
Zero-point vibrational energy (Hartree): 0.112892
Internal energy at 0 K (Hartree): -453.938798
Internal energy at 298.15 K (Hartree): -453.931234
Enthalpy at 298.15 K (Hartree): -453.93029
Free energy at 298.15 K (Hartree): -453.971263
Heat capacity at 298.15 K (cal/mol K): 27.905
Atomization energy at 0 K (kcal/mol): -1510.0502077801
Atomization energy at 298.15 K (kcal/mol): -1518.6351584091
Atomization enthalpy at 298.15 K (kcal/mol): -1526.932082407
Atomization free energy at 298.15 K (kcal/mol): -1407.037075322