Molecule SMILES: CC12CCN1C2C=O
Rotational constants A, B, C (GHz): 3.41353, 1.89458, 1.59747
Dipole moment mu (Debye): 2.2228
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 867.7952
Zero-point vibrational energy (Hartree): 0.141408
Internal energy at 0 K (Hartree): -363.827828
Internal energy at 298.15 K (Hartree): -363.820115
Enthalpy at 298.15 K (Hartree): -363.81917
Free energy at 298.15 K (Hartree): -363.859635
Heat capacity at 298.15 K (cal/mol K): 28.704
Atomization energy at 0 K (kcal/mol): -1629.200989191
Atomization energy at 298.15 K (kcal/mol): -1639.470173976
Atomization enthalpy at 298.15 K (kcal/mol): -1648.953089984
Atomization free energy at 298.15 K (kcal/mol): -1515.4097621491