Molecule SMILES: Cc1c(nco1)CC#N
Rotational constants A, B, C (GHz): 3.262, 1.26613, 0.93865
Dipole moment mu (Debye): 2.7737
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1173.0629
Zero-point vibrational energy (Hartree): 0.113084
Internal energy at 0 K (Hartree): -416.863415
Internal energy at 298.15 K (Hartree): -416.855137
Enthalpy at 298.15 K (Hartree): -416.854192
Free energy at 298.15 K (Hartree): -416.897658
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1599.422549596
Atomization energy at 298.15 K (kcal/mol): -1607.5600863081
Atomization enthalpy at 298.15 K (kcal/mol): -1615.8563827971
Atomization free energy at 298.15 K (kcal/mol): -1497.781151812