Molecule SMILES: N=C1OC2(CC=O)CC12
Rotational constants A, B, C (GHz): 4.62233, 0.93061, 0.85153
Dipole moment mu (Debye): 0.9218
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1320.3162
Zero-point vibrational energy (Hartree): 0.122473
Internal energy at 0 K (Hartree): -437.863198
Internal energy at 298.15 K (Hartree): -437.854886
Enthalpy at 298.15 K (Hartree): -437.853941
Free energy at 298.15 K (Hartree): -437.897381
Heat capacity at 298.15 K (cal/mol K): 30.094
Atomization energy at 0 K (kcal/mol): -1611.2146987241
Atomization energy at 298.15 K (kcal/mol): -1620.219452874
Atomization enthalpy at 298.15 K (kcal/mol): -1629.108745368
Atomization free energy at 298.15 K (kcal/mol): -1502.902252761