Molecule SMILES: c1cnn2c1NCCC2
Rotational constants A, B, C (GHz): 3.49683, 1.60677, 1.14834
Dipole moment mu (Debye): 3.8066
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.191
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1046.4945
Zero-point vibrational energy (Hartree): 0.152753
Internal energy at 0 K (Hartree): -398.159021
Internal energy at 298.15 K (Hartree): -398.151856
Enthalpy at 298.15 K (Hartree): -398.150912
Free energy at 298.15 K (Hartree): -398.190642
Heat capacity at 298.15 K (cal/mol K): 28.315
Atomization energy at 0 K (kcal/mol): -1772.304416641
Atomization energy at 298.15 K (kcal/mol): -1783.8060291021
Atomization enthalpy at 298.15 K (kcal/mol): -1793.881941115
Atomization free energy at 298.15 K (kcal/mol): -1648.9091643541