Molecule SMILES: CCC12CN1CC2(C)C
Rotational constants A, B, C (GHz): 2.45166, 1.34061, 1.15891
Dipole moment mu (Debye): 1.6105
Isotropic polarizability alpha (Bohr^3): 88.54
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1249.7102
Zero-point vibrational energy (Hartree): 0.216497
Internal energy at 0 K (Hartree): -368.382168
Internal energy at 298.15 K (Hartree): -368.372339
Enthalpy at 298.15 K (Hartree): -368.371395
Free energy at 298.15 K (Hartree): -368.416214
Heat capacity at 298.15 K (cal/mol K): 38.282
Atomization energy at 0 K (kcal/mol): -2208.854270324
Atomization energy at 298.15 K (kcal/mol): -2224.0167702911
Atomization enthalpy at 298.15 K (kcal/mol): -2237.650658334
Atomization free energy at 298.15 K (kcal/mol): -2047.4840558841