Molecule SMILES: NCC1(CC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.49042, 1.32793, 1.05374
Dipole moment mu (Debye): 4.3005
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1162.6371
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -434.065835
Internal energy at 298.15 K (Hartree): -434.057102
Enthalpy at 298.15 K (Hartree): -434.056158
Free energy at 298.15 K (Hartree): -434.099481
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1577.496130118
Atomization energy at 298.15 K (kcal/mol): -1586.23607547
Atomization enthalpy at 298.15 K (kcal/mol): -1595.125995473
Atomization free energy at 298.15 K (kcal/mol): -1468.4865216561