Molecule SMILES: CC12CCC1(N2)C=O
Rotational constants A, B, C (GHz): 3.21069, 1.78056, 1.47128
Dipole moment mu (Debye): 3.2641
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 915.589
Zero-point vibrational energy (Hartree): 0.14151
Internal energy at 0 K (Hartree): -363.842716
Internal energy at 298.15 K (Hartree): -363.834943
Enthalpy at 298.15 K (Hartree): -363.833999
Free energy at 298.15 K (Hartree): -363.874654
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1638.543343183
Atomization energy at 298.15 K (kcal/mol): -1648.7748774281
Atomization enthalpy at 298.15 K (kcal/mol): -1658.258420945
Atomization free energy at 298.15 K (kcal/mol): -1524.8343198201