Molecule SMILES: c1cnn2c1NCC2
Rotational constants A, B, C (GHz): 4.88283, 2.16617, 1.54207
Dipole moment mu (Debye): 3.5299
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 787.2373
Zero-point vibrational energy (Hartree): 0.12397
Internal energy at 0 K (Hartree): -358.858273
Internal energy at 298.15 K (Hartree): -358.852311
Enthalpy at 298.15 K (Hartree): -358.851367
Free energy at 298.15 K (Hartree): -358.888275
Heat capacity at 298.15 K (cal/mol K): 23.218
Atomization energy at 0 K (kcal/mol): -1487.773010771
Atomization energy at 298.15 K (kcal/mol): -1497.363230818
Atomization enthalpy at 298.15 K (kcal/mol): -1505.660782325
Atomization free energy at 298.15 K (kcal/mol): -1385.8599015901