Molecule SMILES: N#CC12CCC=CC1O2
Rotational constants A, B, C (GHz): 3.5602, 1.34018, 1.13395
Dipole moment mu (Debye): 4.4078
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1069.8831
Zero-point vibrational energy (Hartree): 0.125654
Internal energy at 0 K (Hartree): -400.757351
Internal energy at 298.15 K (Hartree): -400.749932
Enthalpy at 298.15 K (Hartree): -400.748988
Free energy at 298.15 K (Hartree): -400.789144
Heat capacity at 298.15 K (cal/mol K): 28.673
Atomization energy at 0 K (kcal/mol): -1681.4706063641
Atomization energy at 298.15 K (kcal/mol): -1691.0363535601
Atomization enthalpy at 298.15 K (kcal/mol): -1699.926273563
Atomization free energy at 298.15 K (kcal/mol): -1571.9144375631