Molecule SMILES: CC1N2CC2CC1=O
Rotational constants A, B, C (GHz): 2.98095, 2.37746, 1.54881
Dipole moment mu (Debye): 1.7205
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 842.4429
Zero-point vibrational energy (Hartree): 0.142593
Internal energy at 0 K (Hartree): -363.867318
Internal energy at 298.15 K (Hartree): -363.860093
Enthalpy at 298.15 K (Hartree): -363.859149
Free energy at 298.15 K (Hartree): -363.898681
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1653.981319601
Atomization energy at 298.15 K (kcal/mol): -1664.556728778
Atomization enthalpy at 298.15 K (kcal/mol): -1674.040272295
Atomization free energy at 298.15 K (kcal/mol): -1539.911478563