Molecule SMILES: COCC1CC(=O)CN1
Rotational constants A, B, C (GHz): 3.61709, 0.87359, 0.84521
Dipole moment mu (Debye): 2.9824
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1453.2546
Zero-point vibrational energy (Hartree): 0.17065
Internal energy at 0 K (Hartree): -440.291931
Internal energy at 298.15 K (Hartree): -440.282684
Enthalpy at 298.15 K (Hartree): -440.28174
Free energy at 298.15 K (Hartree): -440.326808
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -1879.563274993
Atomization energy at 298.15 K (kcal/mol): -1891.5355192041
Atomization enthalpy at 298.15 K (kcal/mol): -1902.797423227
Atomization free energy at 298.15 K (kcal/mol): -1744.9443967321