Molecule SMILES: COC1(C)CC2CN2C1
Rotational constants A, B, C (GHz): 2.70013, 1.41872, 1.2457
Dipole moment mu (Debye): 1.7161
Isotropic polarizability alpha (Bohr^3): 81.19
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1138.9527
Zero-point vibrational energy (Hartree): 0.19456
Internal energy at 0 K (Hartree): -404.323023
Internal energy at 298.15 K (Hartree): -404.314195
Enthalpy at 298.15 K (Hartree): -404.313251
Free energy at 298.15 K (Hartree): -404.355925
Heat capacity at 298.15 K (cal/mol K): 34.813
Atomization energy at 0 K (kcal/mol): -2035.40701767
Atomization energy at 298.15 K (kcal/mol): -2049.419921149
Atomization enthalpy at 298.15 K (kcal/mol): -2061.867817182
Atomization free energy at 298.15 K (kcal/mol): -1886.433871034