Molecule SMILES: CCN1C2C(C)C1C2=O
Rotational constants A, B, C (GHz): 2.11563, 1.55111, 1.05136
Dipole moment mu (Debye): 2.1635
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1220.9612
Zero-point vibrational energy (Hartree): 0.1695
Internal energy at 0 K (Hartree): -403.095501
Internal energy at 298.15 K (Hartree): -403.086465
Enthalpy at 298.15 K (Hartree): -403.085521
Free energy at 298.15 K (Hartree): -403.129279
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -1892.9775348861
Atomization energy at 298.15 K (kcal/mol): -1905.082811005
Atomization enthalpy at 298.15 K (kcal/mol): -1916.344715028
Atomization free energy at 298.15 K (kcal/mol): -1757.925047906