Molecule SMILES: CC1(CN1)C1=CCCC1
Rotational constants A, B, C (GHz): 3.24492, 1.11885, 0.97656
Dipole moment mu (Debye): 1.6116
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1324.0661
Zero-point vibrational energy (Hartree): 0.195412
Internal energy at 0 K (Hartree): -367.208234
Internal energy at 298.15 K (Hartree): -367.199311
Enthalpy at 298.15 K (Hartree): -367.198367
Free energy at 298.15 K (Hartree): -367.24203
Heat capacity at 298.15 K (cal/mol K): 34.325
Atomization energy at 0 K (kcal/mol): -2100.051739832
Atomization energy at 298.15 K (kcal/mol): -2114.0056574651
Atomization enthalpy at 298.15 K (kcal/mol): -2126.453553498
Atomization free energy at 298.15 K (kcal/mol): -1951.895609914