Molecule SMILES: C1COCC(=O)CN1
Rotational constants A, B, C (GHz): 3.18088, 1.95411, 1.38747
Dipole moment mu (Debye): 2.3842
Isotropic polarizability alpha (Bohr^3): 63.79
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 900.332
Zero-point vibrational energy (Hartree): 0.143574
Internal energy at 0 K (Hartree): -400.994495
Internal energy at 298.15 K (Hartree): -400.986977
Enthalpy at 298.15 K (Hartree): -400.986033
Free energy at 298.15 K (Hartree): -401.027218
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1597.110178931
Atomization energy at 298.15 K (kcal/mol): -1607.501100462
Atomization enthalpy at 298.15 K (kcal/mol): -1616.984643979
Atomization free energy at 298.15 K (kcal/mol): -1483.637726461