Molecule SMILES: CC(C)C1C(CO)N1C
Rotational constants A, B, C (GHz): 1.85281, 1.37603, 0.91798
Dipole moment mu (Debye): 2.2279
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1395.3473
Zero-point vibrational energy (Hartree): 0.215088
Internal energy at 0 K (Hartree): -405.511858
Internal energy at 298.15 K (Hartree): -405.500787
Enthalpy at 298.15 K (Hartree): -405.499843
Free energy at 298.15 K (Hartree): -405.54773
Heat capacity at 298.15 K (cal/mol K): 40.589
Atomization energy at 0 K (kcal/mol): -2153.5600597711
Atomization energy at 298.15 K (kcal/mol): -2167.9425660511
Atomization enthalpy at 298.15 K (kcal/mol): -2181.576454094
Atomization free energy at 298.15 K (kcal/mol): -1993.0796530931