Molecule SMILES: COCC1C2NC2C1C
Rotational constants A, B, C (GHz): 2.93791, 1.03486, 0.89173
Dipole moment mu (Debye): 0.8628
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1417.2614
Zero-point vibrational energy (Hartree): 0.193745
Internal energy at 0 K (Hartree): -404.290344
Internal energy at 298.15 K (Hartree): -404.280786
Enthalpy at 298.15 K (Hartree): -404.279841
Free energy at 298.15 K (Hartree): -404.325133
Heat capacity at 298.15 K (cal/mol K): 35.3
Atomization energy at 0 K (kcal/mol): -2014.9006510591
Atomization energy at 298.15 K (kcal/mol): -2028.455472968
Atomization enthalpy at 298.15 K (kcal/mol): -2040.902741492
Atomization free energy at 298.15 K (kcal/mol): -1867.111613906