Molecule SMILES: CC1C2N1C1CC1C2=O
Rotational constants A, B, C (GHz): 2.65099, 1.59031, 1.15874
Dipole moment mu (Debye): 2.5897
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1090.0306
Zero-point vibrational energy (Hartree): 0.14814
Internal energy at 0 K (Hartree): -401.928318
Internal energy at 298.15 K (Hartree): -401.920629
Enthalpy at 298.15 K (Hartree): -401.919685
Free energy at 298.15 K (Hartree): -401.960321
Heat capacity at 298.15 K (cal/mol K): 30.224
Atomization energy at 0 K (kcal/mol): -1788.411317653
Atomization energy at 298.15 K (kcal/mol): -1799.5847429071
Atomization enthalpy at 298.15 K (kcal/mol): -1809.66065492
Atomization free energy at 298.15 K (kcal/mol): -1665.6159639701