Molecule SMILES: c1cn[nH]c1NC2CC2
Rotational constants A, B, C (GHz): 5.2198, 0.97031, 0.84756
Dipole moment mu (Debye): 3.8284
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.1943
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 1346.8384
Zero-point vibrational energy (Hartree): 0.150404
Internal energy at 0 K (Hartree): -398.125129
Internal energy at 298.15 K (Hartree): -398.117117
Enthalpy at 298.15 K (Hartree): -398.116173
Free energy at 298.15 K (Hartree): -398.158371
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -1751.0368816131
Atomization energy at 298.15 K (kcal/mol): -1762.0069939511
Atomization enthalpy at 298.15 K (kcal/mol): -1772.082905964
Atomization free energy at 298.15 K (kcal/mol): -1628.658821415