Molecule SMILES: CN1C2CCC2C1=O
Rotational constants A, B, C (GHz): 3.1352, 2.1836, 1.52467
Dipole moment mu (Debye): 3.663
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 865.6111
Zero-point vibrational energy (Hartree): 0.143245
Internal energy at 0 K (Hartree): -363.871835
Internal energy at 298.15 K (Hartree): -363.864397
Enthalpy at 298.15 K (Hartree): -363.863452
Free energy at 298.15 K (Hartree): -363.903674
Heat capacity at 298.15 K (cal/mol K): 27.357
Atomization energy at 0 K (kcal/mol): -1656.815777754
Atomization energy at 298.15 K (kcal/mol): -1667.257527514
Atomization enthalpy at 298.15 K (kcal/mol): -1676.740443522
Atomization free energy at 298.15 K (kcal/mol): -1543.044631