Molecule SMILES: C1C2C3C1C21N=COC31
Rotational constants A, B, C (GHz): 4.10025, 1.7572, 1.51181
Dipole moment mu (Debye): 1.5558
Isotropic polarizability alpha (Bohr^3): 72.37
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 869.1739
Zero-point vibrational energy (Hartree): 0.126606
Internal energy at 0 K (Hartree): -400.644453
Internal energy at 298.15 K (Hartree): -400.638594
Enthalpy at 298.15 K (Hartree): -400.63765
Free energy at 298.15 K (Hartree): -400.674391
Heat capacity at 298.15 K (cal/mol K): 24.753
Atomization energy at 0 K (kcal/mol): -1610.626095282
Atomization energy at 298.15 K (kcal/mol): -1621.1707565181
Atomization enthalpy at 298.15 K (kcal/mol): -1630.060676521
Atomization free energy at 298.15 K (kcal/mol): -1499.9058972861