Molecule SMILES: OC12CC1(CC2)C1CN1
Rotational constants A, B, C (GHz): 2.88415, 1.31402, 1.08438
Dipole moment mu (Debye): 2.6589
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1178.6244
Zero-point vibrational energy (Hartree): 0.171356
Internal energy at 0 K (Hartree): -403.085126
Internal energy at 298.15 K (Hartree): -403.076554
Enthalpy at 298.15 K (Hartree): -403.07561
Free energy at 298.15 K (Hartree): -403.118631
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1886.4671290111
Atomization energy at 298.15 K (kcal/mol): -1898.863569306
Atomization enthalpy at 298.15 K (kcal/mol): -1910.125473329
Atomization free energy at 298.15 K (kcal/mol): -1751.243332074