Molecule SMILES: CC(N)C1=NC(C)=NO1
Rotational constants A, B, C (GHz): 4.11872, 0.98383, 0.93819
Dipole moment mu (Debye): 2.0596
Isotropic polarizability alpha (Bohr^3): 74.36
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1339.6649
Zero-point vibrational energy (Hartree): 0.147536
Internal energy at 0 K (Hartree): -435.278147
Internal energy at 298.15 K (Hartree): -435.268904
Enthalpy at 298.15 K (Hartree): -435.26796
Free energy at 298.15 K (Hartree): -435.312669
Heat capacity at 298.15 K (cal/mol K): 33.129
Atomization energy at 0 K (kcal/mol): -1710.381201012
Atomization energy at 298.15 K (kcal/mol): -1720.5782222621
Atomization enthalpy at 298.15 K (kcal/mol): -1730.654134275
Atomization free energy at 298.15 K (kcal/mol): -1588.550328662