Molecule SMILES: C1OC1C12CC1N=CO2
Rotational constants A, B, C (GHz): 4.27335, 1.28139, 1.14191
Dipole moment mu (Debye): 2.0839
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1057.6307
Zero-point vibrational energy (Hartree): 0.125062
Internal energy at 0 K (Hartree): -437.851045
Internal energy at 298.15 K (Hartree): -437.843884
Enthalpy at 298.15 K (Hartree): -437.84294
Free energy at 298.15 K (Hartree): -437.883063
Heat capacity at 298.15 K (cal/mol K): 27.426
Atomization energy at 0 K (kcal/mol): -1603.5885818471
Atomization energy at 298.15 K (kcal/mol): -1613.3155988561
Atomization enthalpy at 298.15 K (kcal/mol): -1622.205518859
Atomization free energy at 298.15 K (kcal/mol): -1493.9175788991