Molecule SMILES: c1c[nH]c2c1NCCC2
Rotational constants A, B, C (GHz): 3.36188, 1.53575, 1.09727
Dipole moment mu (Debye): 2.0349
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1098.0458
Zero-point vibrational energy (Hartree): 0.164121
Internal energy at 0 K (Hartree): -382.115178
Internal energy at 298.15 K (Hartree): -382.107819
Enthalpy at 298.15 K (Hartree): -382.106875
Free energy at 298.15 K (Hartree): -382.146663
Heat capacity at 298.15 K (cal/mol K): 30.064
Atomization energy at 0 K (kcal/mol): -1893.396710898
Atomization energy at 298.15 K (kcal/mol): -1905.6657668661
Atomization enthalpy at 298.15 K (kcal/mol): -1916.334674884
Atomization free energy at 298.15 K (kcal/mol): -1763.53874342