Molecule SMILES: N#CC12CC1CC21CO1
Rotational constants A, B, C (GHz): 2.34832, 1.74638, 1.21444
Dipole moment mu (Debye): 5.1634
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1030.4587
Zero-point vibrational energy (Hartree): 0.124345
Internal energy at 0 K (Hartree): -400.710009
Internal energy at 298.15 K (Hartree): -400.702404
Enthalpy at 298.15 K (Hartree): -400.70146
Free energy at 298.15 K (Hartree): -400.74216
Heat capacity at 298.15 K (cal/mol K): 29.14
Atomization energy at 0 K (kcal/mol): -1651.7630752861
Atomization energy at 298.15 K (kcal/mol): -1661.2121058081
Atomization enthalpy at 298.15 K (kcal/mol): -1670.102025811
Atomization free energy at 298.15 K (kcal/mol): -1542.431554707