Molecule SMILES: CCN1C2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.24172, 1.39749, 1.28089
Dipole moment mu (Debye): 2.0652
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1158.3548
Zero-point vibrational energy (Hartree): 0.16913
Internal energy at 0 K (Hartree): -403.104323
Internal energy at 298.15 K (Hartree): -403.095078
Enthalpy at 298.15 K (Hartree): -403.094134
Free energy at 298.15 K (Hartree): -403.13832
Heat capacity at 298.15 K (cal/mol K): 34.421
Atomization energy at 0 K (kcal/mol): -1898.5134192841
Atomization energy at 298.15 K (kcal/mol): -1910.4875460221
Atomization enthalpy at 298.15 K (kcal/mol): -1921.749450045
Atomization free energy at 298.15 K (kcal/mol): -1763.5983567751