Molecule SMILES: O=C1CC2CC3(CN3)C12
Rotational constants A, B, C (GHz): 2.81315, 1.54623, 1.17638
Dipole moment mu (Debye): 4.2598
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1070.0758
Zero-point vibrational energy (Hartree): 0.147868
Internal energy at 0 K (Hartree): -401.909221
Internal energy at 298.15 K (Hartree): -401.901556
Enthalpy at 298.15 K (Hartree): -401.900612
Free energy at 298.15 K (Hartree): -401.941879
Heat capacity at 298.15 K (cal/mol K): 29.923
Atomization energy at 0 K (kcal/mol): -1776.4277782801
Atomization energy at 298.15 K (kcal/mol): -1787.6162637501
Atomization enthalpy at 298.15 K (kcal/mol): -1797.692175763
Atomization free energy at 298.15 K (kcal/mol): -1654.0434429921