Molecule SMILES: c1c2c([nH]n1)NCC2
Rotational constants A, B, C (GHz): 4.88224, 2.03258, 1.47051
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 66.77
HOMO energy (Hartree): -0.1895
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 813.2191
Zero-point vibrational energy (Hartree): 0.124014
Internal energy at 0 K (Hartree): -358.851348
Internal energy at 298.15 K (Hartree): -358.845203
Enthalpy at 298.15 K (Hartree): -358.844259
Free energy at 298.15 K (Hartree): -358.881495
Heat capacity at 298.15 K (cal/mol K): 23.93
Atomization energy at 0 K (kcal/mol): -1483.427510946
Atomization energy at 298.15 K (kcal/mol): -1492.9028968461
Atomization enthalpy at 298.15 K (kcal/mol): -1501.200448353
Atomization free energy at 298.15 K (kcal/mol): -1381.60539057