Molecule SMILES: CC12CCC1=CNC2=O
Rotational constants A, B, C (GHz): 2.56854, 1.78922, 1.30804
Dipole moment mu (Debye): 3.0143
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1007.7466
Zero-point vibrational energy (Hartree): 0.148769
Internal energy at 0 K (Hartree): -401.96554
Internal energy at 298.15 K (Hartree): -401.95761
Enthalpy at 298.15 K (Hartree): -401.956666
Free energy at 298.15 K (Hartree): -401.99759
Heat capacity at 298.15 K (cal/mol K): 31.067
Atomization energy at 0 K (kcal/mol): -1811.768457651
Atomization energy at 298.15 K (kcal/mol): -1822.7906532361
Atomization enthalpy at 298.15 K (kcal/mol): -1832.866565249
Atomization free energy at 298.15 K (kcal/mol): -1689.0025968911