Molecule SMILES: COCC1NC1(C)C
Rotational constants A, B, C (GHz): 4.76466, 0.97579, 0.9133
Dipole moment mu (Debye): 1.4935
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1372.1621
Zero-point vibrational energy (Hartree): 0.186594
Internal energy at 0 K (Hartree): -366.232743
Internal energy at 298.15 K (Hartree): -366.22295
Enthalpy at 298.15 K (Hartree): -366.222006
Free energy at 298.15 K (Hartree): -366.267424
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1882.6035560981
Atomization energy at 298.15 K (kcal/mol): -1895.121733139
Atomization enthalpy at 298.15 K (kcal/mol): -1906.977260676
Atomization free energy at 298.15 K (kcal/mol): -1743.873866378