Molecule SMILES: CC1(CN1)C(=O)NC=N
Rotational constants A, B, C (GHz): 3.34839, 1.08211, 0.8997
Dipole moment mu (Debye): 4.7584
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1315.2297
Zero-point vibrational energy (Hartree): 0.147621
Internal energy at 0 K (Hartree): -435.273478
Internal energy at 298.15 K (Hartree): -435.2642
Enthalpy at 298.15 K (Hartree): -435.263256
Free energy at 298.15 K (Hartree): -435.308002
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1707.4513614911
Atomization energy at 298.15 K (kcal/mol): -1717.6264199261
Atomization enthalpy at 298.15 K (kcal/mol): -1727.702331939
Atomization free energy at 298.15 K (kcal/mol): -1585.621744159