Molecule SMILES: C1CC1C2=NCCO2
Rotational constants A, B, C (GHz): 5.46617, 1.39256, 1.23437
Dipole moment mu (Debye): 0.9552
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1011.512
Zero-point vibrational energy (Hartree): 0.144035
Internal energy at 0 K (Hartree): -363.871627
Internal energy at 298.15 K (Hartree): -363.864228
Enthalpy at 298.15 K (Hartree): -363.863283
Free energy at 298.15 K (Hartree): -363.904548
Heat capacity at 298.15 K (cal/mol K): 26.613
Atomization energy at 0 K (kcal/mol): -1656.685255882
Atomization energy at 298.15 K (kcal/mol): -1667.1514784931
Atomization enthalpy at 298.15 K (kcal/mol): -1676.634394501
Atomization free energy at 298.15 K (kcal/mol): -1543.593073866