Molecule SMILES: CC(O)C12NC1CC2C
Rotational constants A, B, C (GHz): 2.51937, 1.39529, 1.06768
Dipole moment mu (Debye): 2.4992
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1224.9695
Zero-point vibrational energy (Hartree): 0.193272
Internal energy at 0 K (Hartree): -404.310472
Internal energy at 298.15 K (Hartree): -404.300798
Enthalpy at 298.15 K (Hartree): -404.299854
Free energy at 298.15 K (Hartree): -404.34459
Heat capacity at 298.15 K (cal/mol K): 36.929
Atomization energy at 0 K (kcal/mol): -2027.531152211
Atomization energy at 298.15 K (kcal/mol): -2041.013183076
Atomization enthalpy at 298.15 K (kcal/mol): -2053.461079109
Atomization free energy at 298.15 K (kcal/mol): -1879.321056519