Molecule SMILES: O=C1C2CC1(N2)C#N
Rotational constants A, B, C (GHz): 3.5336, 1.92258, 1.52739
Dipole moment mu (Debye): 4.1623
Isotropic polarizability alpha (Bohr^3): 61.62
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 804.6718
Zero-point vibrational energy (Hartree): 0.084712
Internal energy at 0 K (Hartree): -377.472555
Internal energy at 298.15 K (Hartree): -377.466156
Enthalpy at 298.15 K (Hartree): -377.465211
Free energy at 298.15 K (Hartree): -377.503262
Heat capacity at 298.15 K (cal/mol K): 23.594
Atomization energy at 0 K (kcal/mol): -1258.3450527181
Atomization energy at 298.15 K (kcal/mol): -1264.9953931001
Atomization enthalpy at 298.15 K (kcal/mol): -1271.513329083
Atomization free energy at 298.15 K (kcal/mol): -1176.982863287