Molecule SMILES: CC1=C(CC2CN12)C=O
Rotational constants A, B, C (GHz): 2.71947, 1.43119, 1.01724
Dipole moment mu (Debye): 3.0901
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1167.0279
Zero-point vibrational energy (Hartree): 0.14767
Internal energy at 0 K (Hartree): -401.955697
Internal energy at 298.15 K (Hartree): -401.947449
Enthalpy at 298.15 K (Hartree): -401.946505
Free energy at 298.15 K (Hartree): -401.988525
Heat capacity at 298.15 K (cal/mol K): 30.995
Atomization energy at 0 K (kcal/mol): -1805.5918865641
Atomization energy at 298.15 K (kcal/mol): -1816.4145342871
Atomization enthalpy at 298.15 K (kcal/mol): -1826.4904463
Atomization free energy at 298.15 K (kcal/mol): -1683.3142278061