Molecule SMILES: N#CC1OC2(CC2)C=C1
Rotational constants A, B, C (GHz): 3.69261, 1.18846, 1.05632
Dipole moment mu (Debye): 4.4224
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1147.7014
Zero-point vibrational energy (Hartree): 0.1241
Internal energy at 0 K (Hartree): -400.743328
Internal energy at 298.15 K (Hartree): -400.735558
Enthalpy at 298.15 K (Hartree): -400.734614
Free energy at 298.15 K (Hartree): -400.776109
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1672.671047657
Atomization energy at 298.15 K (kcal/mol): -1682.016539194
Atomization enthalpy at 298.15 K (kcal/mol): -1690.906459197
Atomization free energy at 298.15 K (kcal/mol): -1563.734857748