Molecule SMILES: CN1C2CCC(C2)C1=O
Rotational constants A, B, C (GHz): 2.44703, 1.81806, 1.43565
Dipole moment mu (Debye): 3.7223
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1005.1043
Zero-point vibrational energy (Hartree): 0.174436
Internal energy at 0 K (Hartree): -403.205168
Internal energy at 298.15 K (Hartree): -403.197452
Enthalpy at 298.15 K (Hartree): -403.196508
Free energy at 298.15 K (Hartree): -403.237206
Heat capacity at 298.15 K (cal/mol K): 30.363
Atomization energy at 0 K (kcal/mol): -1961.7945643891
Atomization energy at 298.15 K (kcal/mol): -1974.7281523881
Atomization enthalpy at 298.15 K (kcal/mol): -1985.990056411
Atomization free energy at 298.15 K (kcal/mol): -1825.6502117491