Molecule SMILES: NC1(C#N)C2C3OC2C13
Rotational constants A, B, C (GHz): 3.54356, 1.45633, 1.18785
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1001.0274
Zero-point vibrational energy (Hartree): 0.112753
Internal energy at 0 K (Hartree): -416.710869
Internal energy at 298.15 K (Hartree): -416.703611
Enthalpy at 298.15 K (Hartree): -416.702667
Free energy at 298.15 K (Hartree): -416.742475
Heat capacity at 298.15 K (cal/mol K): 28.293
Atomization energy at 0 K (kcal/mol): -1503.698561682
Atomization energy at 298.15 K (kcal/mol): -1512.4761575741
Atomization enthalpy at 298.15 K (kcal/mol): -1520.773081572
Atomization free energy at 298.15 K (kcal/mol): -1400.402422665