Molecule SMILES: N#CCC12CC1COC2
Rotational constants A, B, C (GHz): 3.8426, 1.07958, 0.97415
Dipole moment mu (Debye): 4.1758
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1223.2973
Zero-point vibrational energy (Hartree): 0.149013
Internal energy at 0 K (Hartree): -401.956297
Internal energy at 298.15 K (Hartree): -401.948297
Enthalpy at 298.15 K (Hartree): -401.947353
Free energy at 298.15 K (Hartree): -401.989309
Heat capacity at 298.15 K (cal/mol K): 30.208
Atomization energy at 0 K (kcal/mol): -1805.968391964
Atomization energy at 298.15 K (kcal/mol): -1816.9466619191
Atomization enthalpy at 298.15 K (kcal/mol): -1827.022573932
Atomization free energy at 298.15 K (kcal/mol): -1683.806194862