Molecule SMILES: NC(=O)C1CC1CC#N
Rotational constants A, B, C (GHz): 3.9674, 0.86709, 0.79741
Dipole moment mu (Debye): 6.863
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1417.7768
Zero-point vibrational energy (Hartree): 0.135843
Internal energy at 0 K (Hartree): -418.050402
Internal energy at 298.15 K (Hartree): -418.041079
Enthalpy at 298.15 K (Hartree): -418.040134
Free energy at 298.15 K (Hartree): -418.085354
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1716.4159550651
Atomization energy at 298.15 K (kcal/mol): -1725.67485036
Atomization enthalpy at 298.15 K (kcal/mol): -1735.157138859
Atomization free energy at 298.15 K (kcal/mol): -1601.84849939