Molecule SMILES: CC1CC(=O)N1CC#N
Rotational constants A, B, C (GHz): 2.36681, 1.32074, 0.93754
Dipole moment mu (Debye): 3.9832
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1237.1006
Zero-point vibrational energy (Hartree): 0.135328
Internal energy at 0 K (Hartree): -418.045659
Internal energy at 298.15 K (Hartree): -418.036603
Enthalpy at 298.15 K (Hartree): -418.035659
Free energy at 298.15 K (Hartree): -418.080446
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1713.439679878
Atomization energy at 298.15 K (kcal/mol): -1722.8661200761
Atomization enthalpy at 298.15 K (kcal/mol): -1732.3490360841
Atomization free energy at 298.15 K (kcal/mol): -1598.768685218