Molecule SMILES: CC1CC1(NC=O)C#N
Rotational constants A, B, C (GHz): 1.80761, 1.5891, 1.05718
Dipole moment mu (Debye): 5.0819
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 1187.6298
Zero-point vibrational energy (Hartree): 0.134933
Internal energy at 0 K (Hartree): -418.032908
Internal energy at 298.15 K (Hartree): -418.023612
Enthalpy at 298.15 K (Hartree): -418.022668
Free energy at 298.15 K (Hartree): -418.067511
Heat capacity at 298.15 K (cal/mol K): 33.205
Atomization energy at 0 K (kcal/mol): -1705.4383126191
Atomization energy at 298.15 K (kcal/mol): -1714.7141506571
Atomization enthalpy at 298.15 K (kcal/mol): -1724.1970666651
Atomization free energy at 298.15 K (kcal/mol): -1590.6518563031