Molecule SMILES: CC#CC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.54021, 0.93529, 0.86802
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1362.2861
Zero-point vibrational energy (Hartree): 0.123856
Internal energy at 0 K (Hartree): -400.718053
Internal energy at 298.15 K (Hartree): -400.709747
Enthalpy at 298.15 K (Hartree): -400.708802
Free energy at 298.15 K (Hartree): -400.752708
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1656.8107576821
Atomization energy at 298.15 K (kcal/mol): -1665.8199043951
Atomization enthalpy at 298.15 K (kcal/mol): -1674.709196889
Atomization free energy at 298.15 K (kcal/mol): -1549.0505196391