Molecule SMILES: CN(C)C12CC1CC2=O
Rotational constants A, B, C (GHz): 2.50895, 1.53476, 1.12252
Dipole moment mu (Debye): 3.1674
Isotropic polarizability alpha (Bohr^3): 80.63
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1150.9319
Zero-point vibrational energy (Hartree): 0.169469
Internal energy at 0 K (Hartree): -403.120589
Internal energy at 298.15 K (Hartree): -403.111496
Enthalpy at 298.15 K (Hartree): -403.110552
Free energy at 298.15 K (Hartree): -403.154463
Heat capacity at 298.15 K (cal/mol K): 34.307
Atomization energy at 0 K (kcal/mol): -1908.720480678
Atomization energy at 298.15 K (kcal/mol): -1920.789988784
Atomization enthalpy at 298.15 K (kcal/mol): -1932.051892807
Atomization free energy at 298.15 K (kcal/mol): -1773.7282345621