Molecule SMILES: c1coc(c1N2CC2)N
Rotational constants A, B, C (GHz): 3.09835, 1.34429, 1.0129
Dipole moment mu (Debye): 1.4311
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1163.5721
Zero-point vibrational energy (Hartree): 0.137017
Internal energy at 0 K (Hartree): -417.992513
Internal energy at 298.15 K (Hartree): -417.984444
Enthalpy at 298.15 K (Hartree): -417.9835
Free energy at 298.15 K (Hartree): -418.025511
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1680.090086564
Atomization energy at 298.15 K (kcal/mol): -1690.135878145
Atomization enthalpy at 298.15 K (kcal/mol): -1699.618794153
Atomization free energy at 298.15 K (kcal/mol): -1564.296478303