Molecule SMILES: N#CC12CC(O1)C=C2
Rotational constants A, B, C (GHz): 4.93778, 1.81947, 1.64237
Dipole moment mu (Debye): 4.6716
Isotropic polarizability alpha (Bohr^3): 62.28
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 774.7228
Zero-point vibrational energy (Hartree): 0.096316
Internal energy at 0 K (Hartree): -361.417912
Internal energy at 298.15 K (Hartree): -361.411901
Enthalpy at 298.15 K (Hartree): -361.410957
Free energy at 298.15 K (Hartree): -361.447904
Heat capacity at 298.15 K (cal/mol K): 23.658
Atomization energy at 0 K (kcal/mol): -1372.660249775
Atomization energy at 298.15 K (kcal/mol): -1380.443243902
Atomization enthalpy at 298.15 K (kcal/mol): -1387.554803399
Atomization free energy at 298.15 K (kcal/mol): -1284.472017442