Molecule SMILES: OC12CCC1C1(CN1)C2
Rotational constants A, B, C (GHz): 2.97492, 1.41093, 1.16228
Dipole moment mu (Debye): 1.5535
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1117.3135
Zero-point vibrational energy (Hartree): 0.171158
Internal energy at 0 K (Hartree): -403.092945
Internal energy at 298.15 K (Hartree): -403.084702
Enthalpy at 298.15 K (Hartree): -403.083757
Free energy at 298.15 K (Hartree): -403.126003
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1891.3736218821
Atomization energy at 298.15 K (kcal/mol): -1903.976512638
Atomization enthalpy at 298.15 K (kcal/mol): -1915.237789152
Atomization free energy at 298.15 K (kcal/mol): -1755.8693284221