Molecule SMILES: CC12C3CCC(N13)C2=O
Rotational constants A, B, C (GHz): 2.58824, 1.8616, 1.36006
Dipole moment mu (Debye): 2.7661
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 990.5071
Zero-point vibrational energy (Hartree): 0.148835
Internal energy at 0 K (Hartree): -401.950599
Internal energy at 298.15 K (Hartree): -401.942906
Enthalpy at 298.15 K (Hartree): -401.941962
Free energy at 298.15 K (Hartree): -401.982717
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1802.3928456821
Atomization energy at 298.15 K (kcal/mol): -1813.5637609001
Atomization enthalpy at 298.15 K (kcal/mol): -1823.639672913
Atomization free energy at 298.15 K (kcal/mol): -1679.6696555341