Molecule SMILES: COCC(C=O)N(C)C
Rotational constants A, B, C (GHz): 1.80631, 1.30327, 0.95529
Dipole moment mu (Debye): 2.602
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2134
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1378.8491
Zero-point vibrational energy (Hartree): 0.190222
Internal energy at 0 K (Hartree): -441.458993
Internal energy at 298.15 K (Hartree): -441.447809
Enthalpy at 298.15 K (Hartree): -441.446865
Free energy at 298.15 K (Hartree): -441.495919
Heat capacity at 298.15 K (cal/mol K): 38.672
Atomization energy at 0 K (kcal/mol): -1984.0535636371
Atomization energy at 298.15 K (kcal/mol): -1996.5874284031
Atomization enthalpy at 298.15 K (kcal/mol): -2009.035324436
Atomization free energy at 298.15 K (kcal/mol): -1837.349489545