Molecule SMILES: C1CC1N=C2CCO2
Rotational constants A, B, C (GHz): 6.96862, 1.06552, 1.01011
Dipole moment mu (Debye): 2.0896
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1193.6168
Zero-point vibrational energy (Hartree): 0.142649
Internal energy at 0 K (Hartree): -363.842231
Internal energy at 298.15 K (Hartree): -363.834688
Enthalpy at 298.15 K (Hartree): -363.833744
Free energy at 298.15 K (Hartree): -363.87478
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1638.2390013181
Atomization energy at 298.15 K (kcal/mol): -1648.6148626331
Atomization enthalpy at 298.15 K (kcal/mol): -1658.09840615
Atomization free energy at 298.15 K (kcal/mol): -1524.913385954