Molecule SMILES: COCC1CN1C
Rotational constants A, B, C (GHz): 5.37946, 1.56537, 1.34883
Dipole moment mu (Debye): 2.1194
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 944.1635
Zero-point vibrational energy (Hartree): 0.158583
Internal energy at 0 K (Hartree): -326.927446
Internal energy at 298.15 K (Hartree): -326.919156
Enthalpy at 298.15 K (Hartree): -326.918212
Free energy at 298.15 K (Hartree): -326.960364
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1595.217611787
Atomization energy at 298.15 K (kcal/mol): -1606.012649114
Atomization enthalpy at 298.15 K (kcal/mol): -1616.089816145
Atomization free energy at 298.15 K (kcal/mol): -1477.879703877