Molecule SMILES: C1CCC(C1)CN2CC2
Rotational constants A, B, C (GHz): 4.34581, 0.80229, 0.74789
Dipole moment mu (Debye): 0.9972
Isotropic polarizability alpha (Bohr^3): 90.02
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0848
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1631.6093
Zero-point vibrational energy (Hartree): 0.219373
Internal energy at 0 K (Hartree): -368.398632
Internal energy at 298.15 K (Hartree): -368.389433
Enthalpy at 298.15 K (Hartree): -368.388488
Free energy at 298.15 K (Hartree): -368.433871
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -2219.1855785001
Atomization energy at 298.15 K (kcal/mol): -2234.7434091371
Atomization enthalpy at 298.15 K (kcal/mol): -2248.376669671
Atomization free energy at 298.15 K (kcal/mol): -2058.5639822971