Molecule SMILES: CC1(OCCN=CO1)C
Rotational constants A, B, C (GHz): 2.6211, 1.53699, 1.26012
Dipole moment mu (Debye): 1.7914
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1090.5482
Zero-point vibrational energy (Hartree): 0.17036
Internal energy at 0 K (Hartree): -440.296991
Internal energy at 298.15 K (Hartree): -440.288135
Enthalpy at 298.15 K (Hartree): -440.28719
Free energy at 298.15 K (Hartree): -440.330197
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1882.7384705331
Atomization energy at 298.15 K (kcal/mol): -1894.956070763
Atomization enthalpy at 298.15 K (kcal/mol): -1906.217347277
Atomization free energy at 298.15 K (kcal/mol): -1747.071024733