Molecule SMILES: COCC1NC1C1CN1
Rotational constants A, B, C (GHz): 2.92894, 0.96367, 0.82079
Dipole moment mu (Debye): 2.0826
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1480.8788
Zero-point vibrational energy (Hartree): 0.183051
Internal energy at 0 K (Hartree): -420.334818
Internal energy at 298.15 K (Hartree): -420.325305
Enthalpy at 298.15 K (Hartree): -420.32436
Free energy at 298.15 K (Hartree): -420.370281
Heat capacity at 298.15 K (cal/mol K): 34.267
Atomization energy at 0 K (kcal/mol): -1894.204314981
Atomization energy at 298.15 K (kcal/mol): -1906.898194542
Atomization enthalpy at 298.15 K (kcal/mol): -1918.752467061
Atomization free energy at 298.15 K (kcal/mol): -1753.215592861