Molecule SMILES: c1cnn(c1N)CCO
Rotational constants A, B, C (GHz): 2.97584, 1.32457, 0.99823
Dipole moment mu (Debye): 3.0205
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.043
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1184.2723
Zero-point vibrational energy (Hartree): 0.149056
Internal energy at 0 K (Hartree): -435.276697
Internal energy at 298.15 K (Hartree): -435.267656
Enthalpy at 298.15 K (Hartree): -435.266711
Free energy at 298.15 K (Hartree): -435.311058
Heat capacity at 298.15 K (cal/mol K): 33.005
Atomization energy at 0 K (kcal/mol): -1709.471312962
Atomization energy at 298.15 K (kcal/mol): -1719.79509103
Atomization enthalpy at 298.15 K (kcal/mol): -1729.870375534
Atomization free energy at 298.15 K (kcal/mol): -1587.539411663