Molecule SMILES: N#CCC1(CC1)C1CO1
Rotational constants A, B, C (GHz): 3.90915, 1.01695, 0.90712
Dipole moment mu (Debye): 3.4671
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1280.8189
Zero-point vibrational energy (Hartree): 0.146868
Internal energy at 0 K (Hartree): -401.926177
Internal energy at 298.15 K (Hartree): -401.91743
Enthalpy at 298.15 K (Hartree): -401.916486
Free energy at 298.15 K (Hartree): -401.960159
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1787.067820884
Atomization energy at 298.15 K (kcal/mol): -1797.5773416161
Atomization enthalpy at 298.15 K (kcal/mol): -1807.653253629
Atomization free energy at 298.15 K (kcal/mol): -1665.514307512