Molecule SMILES: CC1NC2C(O)C12C#N
Rotational constants A, B, C (GHz): 2.29985, 1.46724, 1.23769
Dipole moment mu (Debye): 4.5244
Isotropic polarizability alpha (Bohr^3): 74.21
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1083.1597
Zero-point vibrational energy (Hartree): 0.136401
Internal energy at 0 K (Hartree): -417.974281
Internal energy at 298.15 K (Hartree): -417.965973
Enthalpy at 298.15 K (Hartree): -417.965029
Free energy at 298.15 K (Hartree): -418.006947
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1668.6493424761
Atomization energy at 298.15 K (kcal/mol): -1678.5451594061
Atomization enthalpy at 298.15 K (kcal/mol): -1688.028075414
Atomization free energy at 298.15 K (kcal/mol): -1552.647401227