Molecule SMILES: CN=C1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.61184, 1.54185, 1.17241
Dipole moment mu (Debye): 3.1689
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 970.5335
Zero-point vibrational energy (Hartree): 0.10752
Internal energy at 0 K (Hartree): -415.918324
Internal energy at 298.15 K (Hartree): -415.910493
Enthalpy at 298.15 K (Hartree): -415.909549
Free energy at 298.15 K (Hartree): -415.951944
Heat capacity at 298.15 K (cal/mol K): 26.535
Atomization energy at 0 K (kcal/mol): -1401.050639462
Atomization energy at 298.15 K (kcal/mol): -1408.578864935
Atomization enthalpy at 298.15 K (kcal/mol): -1416.283420437
Atomization free energy at 298.15 K (kcal/mol): -1307.889398304