Molecule SMILES: N=COC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.23522, 1.28768, 0.92482
Dipole moment mu (Debye): 4.0536
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1289.3568
Zero-point vibrational energy (Hartree): 0.145358
Internal energy at 0 K (Hartree): -439.068559
Internal energy at 298.15 K (Hartree): -439.059206
Enthalpy at 298.15 K (Hartree): -439.058261
Free energy at 298.15 K (Hartree): -439.103738
Heat capacity at 298.15 K (cal/mol K): 32.931
Atomization energy at 0 K (kcal/mol): -1739.737954559
Atomization energy at 298.15 K (kcal/mol): -1749.8665773281
Atomization enthalpy at 298.15 K (kcal/mol): -1759.941861832
Atomization free energy at 298.15 K (kcal/mol): -1618.679545788