Molecule SMILES: COCC1(C)NC1(C)C
Rotational constants A, B, C (GHz): 2.99492, 0.96513, 0.8301
Dipole moment mu (Debye): 1.4979
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1528.962
Zero-point vibrational energy (Hartree): 0.214246
Internal energy at 0 K (Hartree): -405.522204
Internal energy at 298.15 K (Hartree): -405.510857
Enthalpy at 298.15 K (Hartree): -405.509912
Free energy at 298.15 K (Hartree): -405.558635
Heat capacity at 298.15 K (cal/mol K): 41.012
Atomization energy at 0 K (kcal/mol): -2160.052267885
Atomization energy at 298.15 K (kcal/mol): -2174.2615816811
Atomization enthalpy at 298.15 K (kcal/mol): -2187.894842215
Atomization free energy at 298.15 K (kcal/mol): -1999.9226387381