Molecule SMILES: OC12CCC1CC21CN1
Rotational constants A, B, C (GHz): 2.58405, 1.58381, 1.36376
Dipole moment mu (Debye): 0.8156
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 1046.1761
Zero-point vibrational energy (Hartree): 0.171666
Internal energy at 0 K (Hartree): -403.094557
Internal energy at 298.15 K (Hartree): -403.086427
Enthalpy at 298.15 K (Hartree): -403.085482
Free energy at 298.15 K (Hartree): -403.127072
Heat capacity at 298.15 K (cal/mol K): 32.527
Atomization energy at 0 K (kcal/mol): -1892.3851663901
Atomization energy at 298.15 K (kcal/mol): -1905.0589656631
Atomization enthalpy at 298.15 K (kcal/mol): -1916.320242177
Atomization free energy at 298.15 K (kcal/mol): -1756.5401355431