Molecule SMILES: CC1(C)C(C#N)N1C=O
Rotational constants A, B, C (GHz): 2.08588, 1.51382, 1.12574
Dipole moment mu (Debye): 5.8946
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1144.1464
Zero-point vibrational energy (Hartree): 0.133394
Internal energy at 0 K (Hartree): -418.020024
Internal energy at 298.15 K (Hartree): -418.010529
Enthalpy at 298.15 K (Hartree): -418.009585
Free energy at 298.15 K (Hartree): -418.054213
Heat capacity at 298.15 K (cal/mol K): 33.759
Atomization energy at 0 K (kcal/mol): -1697.353486663
Atomization energy at 298.15 K (kcal/mol): -1706.5044504101
Atomization enthalpy at 298.15 K (kcal/mol): -1715.9873664181
Atomization free energy at 298.15 K (kcal/mol): -1582.3072416211