Molecule SMILES: O=CC(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 2.02025, 1.45814, 0.92046
Dipole moment mu (Debye): 3.8033
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1259.5903
Zero-point vibrational energy (Hartree): 0.14522
Internal energy at 0 K (Hartree): -439.023372
Internal energy at 298.15 K (Hartree): -439.014251
Enthalpy at 298.15 K (Hartree): -439.013307
Free energy at 298.15 K (Hartree): -439.058754
Heat capacity at 298.15 K (cal/mol K): 32.012
Atomization energy at 0 K (kcal/mol): -1711.3827053761
Atomization energy at 298.15 K (kcal/mol): -1721.6569102331
Atomization enthalpy at 298.15 K (kcal/mol): -1731.732822246
Atomization free energy at 298.15 K (kcal/mol): -1590.4516809321